0s autopkgtest [09:28:05]: starting date and time: 2024-11-13 09:28:05+0000 0s autopkgtest [09:28:05]: git checkout: 0acbae0a WIP show VirtSubproc stderr in real-time 0s autopkgtest [09:28:05]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.3_upc1tl/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults,src:python3-stdlib-extensions --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.12.7-1 python3-stdlib-extensions/3.12.7-1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@lcy02-16.secgroup --name adt-plucky-amd64-pycifrw-20241113-092805-juju-7f2275-prod-proposed-migration-environment-2-10558306-d01d-4fe9-9a26-99a9f5eb589c --image adt/ubuntu-plucky-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 63s autopkgtest [09:29:08]: testbed dpkg architecture: amd64 63s autopkgtest [09:29:08]: testbed apt version: 2.9.8 63s autopkgtest [09:29:08]: @@@@@@@@@@@@@@@@@@@@ test bed setup 63s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 63s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.3 kB] 63s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [76.4 kB] 63s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 63s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [849 kB] 64s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [65.2 kB] 64s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [111 kB] 64s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 Packages [32.6 kB] 64s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [255 kB] 64s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [637 kB] 64s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [13.0 kB] 64s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [37.7 kB] 64s Fetched 2173 kB in 0s (4428 kB/s) 64s Reading package lists... 66s Reading package lists... 66s Building dependency tree... 66s Reading state information... 67s Calculating upgrade... 67s The following NEW packages will be installed: 67s python3.13-gdbm 67s The following packages will be upgraded: 67s libgpgme11t64 libpython3-stdlib python3 python3-gdbm python3-minimal 67s 5 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 67s Need to get 253 kB of archives. 67s After this operation, 147 kB of additional disk space will be used. 67s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-minimal amd64 3.12.7-1 [27.4 kB] 67s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3 amd64 3.12.7-1 [24.0 kB] 67s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libpython3-stdlib amd64 3.12.7-1 [10.0 kB] 67s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-gdbm amd64 3.13.0-2 [31.3 kB] 67s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-gdbm amd64 3.12.7-1 [8642 B] 67s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 libgpgme11t64 amd64 1.23.2-5ubuntu4 [152 kB] 68s Fetched 253 kB in 0s (2446 kB/s) 68s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 75541 files and directories currently installed.) 68s Preparing to unpack .../python3-minimal_3.12.7-1_amd64.deb ... 68s Unpacking python3-minimal (3.12.7-1) over (3.12.6-0ubuntu1) ... 68s Setting up python3-minimal (3.12.7-1) ... 68s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 75541 files and directories currently installed.) 68s Preparing to unpack .../python3_3.12.7-1_amd64.deb ... 68s Unpacking python3 (3.12.7-1) over (3.12.6-0ubuntu1) ... 68s Preparing to unpack .../libpython3-stdlib_3.12.7-1_amd64.deb ... 68s Unpacking libpython3-stdlib:amd64 (3.12.7-1) over (3.12.6-0ubuntu1) ... 68s Selecting previously unselected package python3.13-gdbm. 68s Preparing to unpack .../python3.13-gdbm_3.13.0-2_amd64.deb ... 68s Unpacking python3.13-gdbm (3.13.0-2) ... 68s Preparing to unpack .../python3-gdbm_3.12.7-1_amd64.deb ... 68s Unpacking python3-gdbm:amd64 (3.12.7-1) over (3.12.6-1ubuntu1) ... 69s Preparing to unpack .../libgpgme11t64_1.23.2-5ubuntu4_amd64.deb ... 69s Unpacking libgpgme11t64:amd64 (1.23.2-5ubuntu4) over (1.18.0-4.1ubuntu4) ... 69s Setting up libgpgme11t64:amd64 (1.23.2-5ubuntu4) ... 69s Setting up python3.13-gdbm (3.13.0-2) ... 69s Setting up libpython3-stdlib:amd64 (3.12.7-1) ... 69s Setting up python3 (3.12.7-1) ... 69s Setting up python3-gdbm:amd64 (3.12.7-1) ... 69s Processing triggers for man-db (2.12.1-3) ... 70s Processing triggers for libc-bin (2.40-1ubuntu3) ... 70s Reading package lists... 71s Building dependency tree... 71s Reading state information... 71s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 71s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 71s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 71s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 71s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 73s Reading package lists... 73s Reading package lists... 73s Building dependency tree... 73s Reading state information... 74s Calculating upgrade... 74s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 74s Reading package lists... 74s Building dependency tree... 74s Reading state information... 75s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 76s autopkgtest [09:29:21]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 13:41:20 UTC 2024 76s autopkgtest [09:29:21]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 77s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 77s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 77s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 77s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 77s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 77s gpgv: issuer "merkys@debian.org" 77s gpgv: Can't check signature: No public key 77s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 77s autopkgtest [09:29:22]: testing package pycifrw version 4.4.6-3 78s autopkgtest [09:29:23]: build not needed 78s autopkgtest [09:29:23]: test command1: preparing testbed 79s Reading package lists... 79s Building dependency tree... 79s Reading state information... 79s Starting pkgProblemResolver with broken count: 0 80s Starting 2 pkgProblemResolver with broken count: 0 80s Done 80s The following additional packages will be installed: 80s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 80s Suggested packages: 80s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 80s The following NEW packages will be installed: 80s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 80s python3-ply python3-pycifrw 80s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 80s Need to get 8471 kB/8472 kB of archives. 80s After this operation, 37.2 MB of additional disk space will be used. 80s Get:1 /tmp/autopkgtest.Epj61O/1-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [708 B] 80s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.0-3build2 [247 kB] 80s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 14.2.0-8ubuntu1 [909 kB] 80s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.0-3build2 [2668 kB] 80s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-numpy amd64 1:1.26.4+ds-11build1 [4479 kB] 80s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-ply all 3.11-7 [45.4 kB] 80s Get:7 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pycifrw amd64 4.4.6-3 [123 kB] 81s Fetched 8471 kB in 0s (35.8 MB/s) 81s Selecting previously unselected package libblas3:amd64. 81s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 75548 files and directories currently installed.) 81s Preparing to unpack .../0-libblas3_3.12.0-3build2_amd64.deb ... 81s Unpacking libblas3:amd64 (3.12.0-3build2) ... 81s Selecting previously unselected package libgfortran5:amd64. 81s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_amd64.deb ... 81s Unpacking libgfortran5:amd64 (14.2.0-8ubuntu1) ... 81s Selecting previously unselected package liblapack3:amd64. 81s Preparing to unpack .../2-liblapack3_3.12.0-3build2_amd64.deb ... 81s Unpacking liblapack3:amd64 (3.12.0-3build2) ... 81s Selecting previously unselected package python3-numpy. 81s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11build1_amd64.deb ... 81s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 81s Selecting previously unselected package python3-ply. 81s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 81s Unpacking python3-ply (3.11-7) ... 81s Selecting previously unselected package python3-pycifrw. 81s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_amd64.deb ... 81s Unpacking python3-pycifrw (4.4.6-3) ... 81s Selecting previously unselected package autopkgtest-satdep. 81s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 81s Unpacking autopkgtest-satdep (0) ... 81s Setting up python3-ply (3.11-7) ... 82s Setting up libblas3:amd64 (3.12.0-3build2) ... 82s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 82s Setting up libgfortran5:amd64 (14.2.0-8ubuntu1) ... 82s Setting up liblapack3:amd64 (3.12.0-3build2) ... 82s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 82s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 84s Setting up python3-pycifrw (4.4.6-3) ... 84s Setting up autopkgtest-satdep (0) ... 84s Processing triggers for man-db (2.12.1-3) ... 84s Processing triggers for libc-bin (2.40-1ubuntu3) ... 87s (Reading database ... 76492 files and directories currently installed.) 87s Removing autopkgtest-satdep (0) ... 87s autopkgtest [09:29:32]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 87s autopkgtest [09:29:32]: test command1: [----------------------- 88s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 88s if method() is not None: 88s ResourceWarning: Enable tracemalloc to get the object allocation traceback 97s .......................No folding in input string... 97s Converted 97s 12345 97s 678910 97s 97s to abc>\ 97s abc> 97s abc>12345 97s abc>678910 97s abc> 97s abc> 97s Found line folded string for prefixing... 97s Found prefix CIF> 97s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 97s Found prefix abc> 97s Removed indent: '12345\n678910\n\n' 97s No folding in input string... 97s Found prefix cif>< 97s Before indenting: '12345\n678910\n\n' 97s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 97s After unindent: '12345\n678910\n\n' 97s numpy data: array(1) 97s 97s loop_ 97s _item_name_1 97s _item_name#2 97s _item_%$#3 97s _address 97s _address2 97s 1 'hello' 15.462 '1 high street' 'Ecuador' 97s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 97s 3 'a space' 10804 '3 high street' 'Colombia' 97s 4 '# 4' 0.0001 '4 high st' 'Mehico' 97s _non_loop_item 'Non loop string item' 97s _number_item 15.65 97s _planet 'Saturn' 97s _satellite 'Titan' 97s _rings 'True' 97s Before: 97s 97s 97s loop_ 97s _item_name_1 97s _item_name#2 97s _item_%$#3 97s 1 'hello' 15.462 97s 2 'good_bye' -99.34 97s 3 'a space' 10804 97s 4 '# 4' 0.0001 97s _non_loop_item 'Non loop string item' 97s _number_item 15.65 97s _planet 'Saturn' 97s _satellite 'Titan' 97s _rings 'True' 97s After: 97s 97s 97s loop_ 97s _item_name_1 97s _item_%$#3 97s 1 15.462 97s 2 -99.34 97s 3 10804 97s 4 0.0001 97s _non_loop_item 'Non loop string item' 97s _number_item 15.65 97s _planet 'Saturn' 97s _satellite 'Titan' 97s _rings 'True' 97s cf.standard is None 97s ['testa', 'testb', 'testc', 'testd'] 97s Writing testa, 97s Writing testb, 97s Writing testc, 97s Writing testd, 97s All blocks output. 97s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 97s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s Not matched: [] 97s Validating block global, scope Datablock 97s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 97s Validating block ii, scope Datablock 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s cif_core.dic2.3.1 is a DDL1 dictionary 97s WARNING: ValidCifFile will be removed in the next release. 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 97s Doing full dictionary initialisation 97s Target id: _dictionary_valid.application 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 97s Doing full dictionary initialisation 97s Target id: _dictionary_valid.application 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 97s Doing full dictionary initialisation 97s Target id: _dictionary_valid.application 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 101s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries... 101s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 101s Expansion list:{} 101s Expansion cat/obj values: {} 101s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 101s Doing full dictionary initialisation 101s Target id: _dictionary_valid.application 101s Target id: _import.get 101s Found explicit loop category alias: i for import 101s DDL_DIC3.11.05 is a DDLm dictionary 101s Import mode All applied to following frames 101s ['_units.code'] 101s COM_VAL1.4.05 is a DDLm dictionary 101s Import mode All applied to following frames 101s [] 101s Loopable cats:[] 101s Expansion list:{} 101s Expansion cat/obj values: {} 101s Keys for categories{} 101s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 101s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 101s Expansion list:{} 101s Expansion cat/obj values: {} 101s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 101s Doing full dictionary initialisation 101s Target id: _dictionary_valid.application 101s Target id: _import.get 101s Found explicit loop category alias: i for import 101s DDL_DIC3.11.05 is a DDLm dictionary 101s Import mode All applied to following frames 101s ['_units.code'] 101s COM_VAL1.4.05 is a DDLm dictionary 101s Import mode All applied to following frames 101s [] 101s Loopable cats:[] 101s Expansion list:{} 101s Expansion cat/obj values: {} 101s Keys for categories{} 101s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 101s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 101s Expansion list:{} 101s Expansion cat/obj values: {} 101s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 101s Doing full dictionary initialisation 101s Target id: _dictionary_valid.application 101s Target id: _import.get 101s Found explicit loop category alias: i for import 101s CIF_CORE3.0.06 is a DDLm dictionary 101s Import mode All applied to following frames 102s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 102s TEMPL_ATTR1.4.08 is a DDLm dictionary 102s Import mode All applied to following frames 102s [] 102s Loopable cats:[] 102s Expansion list:{} 102s Expansion cat/obj values: {} 102s Keys for categories{} 102s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 102s COM_VAL1.4.05 is a DDLm dictionary 102s Import mode All applied to following frames 102s [] 102s Loopable cats:[] 102s Expansion list:{} 102s Expansion cat/obj values: {} 102s Keys for categories{} 102s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 102s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 102s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 102s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 103s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 103s CIF_CORE3.0.06 is a DDLm dictionary 103s Import mode contents applied to following frames 103s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 103s Importing following frames in mode contents 104s [('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 104s TEMPL_ATTR1.4.08 is a DDLm dictionary 104s Import mode contents applied to following frames 104s [] 104s Importing following frames in mode contents 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 104s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 104s COM_VAL1.4.05 is a DDLm dictionary 104s Import mode contents applied to following frames 104s [] 104s Importing following frames in mode contents 104s [] 104s Loopable cats:[] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{} 104s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 104s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 104s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 104s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 106s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]}. 106s CIF_CORE3.0.06 is a DDLm dictionary 106s Import mode All applied to following frames 106s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 106s TEMPL_ATTR1.4.08 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 106s COM_VAL1.4.05 is a DDLm dictionary 106s Import mode All applied to following frames 106s [] 106s Loopable cats:[] 106s Expansion list:{} 106s Expansion cat/obj values: {} 106s Keys for categories{} 106s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 106s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 106s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 108s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 108s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 108s CIF_CORE3.0.06 is a DDLm dictionary 108s Import mode contents applied to following frames 108s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 108s Importing following frames in mode contents 109s [('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 109s TEMPL_ATTR1.4.08 is a DDLm dictionary 109s Import mode contents applied to following frames 109s [] 109s Importing following frames in mode contents 109s [] 109s Loopable cats:[] 109s Expansion list:{} 109s Expansion cat/obj values: {} 109s Keys for categories{} 109s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 109s COM_VAL1.4.05 is a DDLm dictionary 109s Import mode contents applied to following frames 109s [] 109s Importing following frames in mode contents 109s [] 109s Loopable cats:[] 109s Expansion list:{} 109s Expansion cat/obj values: {} 109s Keys for categories{} 109s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 109s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 109s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 109s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 110s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 110s CIF_MER2.4 is a DDLm dictionary 110s Import mode Full applied to following frames 110s ['pd_group'] 110s Importing following frames in mode Full 110s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 110s CIF_CORE3.0.06 is a DDLm dictionary 110s Import mode Full applied to following frames 110s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 110s Importing following frames in mode Full 113s [('_diffrn_reflns.limit_h_min', []), ('_atom_site_aniso.u_23', []), ('_reflns.limit_l_max', []), ('_geom_contact.site_symmetry_2', []), ('_atom_site.fract_y_su', []), ('_atom_site.fract_z', []), ('_atom_type_scat.cromer_mann_b3', []), ('_geom_angle.site_symmetry_3', []), ('_atom_sites_fract_transform.mat_21', []), ('_cell_measurement_refln.index_k', []), ('_cell.length_c', []), ('_diffrn_refln.angle_psi', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_sites_fract_transform.mat_13', []), ('_diffrn_refln.angle_omega', []), ('_refln.index_l', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_type_scat.cromer_mann_a4', []), ('_diffrn_standard_refln.index_k', []), ('_atom_site.label_component_3', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_site_aniso.u_33', []), ('_diffrn_orient_refln.angle_theta', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_type.display_colour', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_reflns_transf_matrix.32', []), ('_reflns.limit_h_min', []), ('_cell.angle_alpha', []), ('_atom_site_aniso.b_13_su', []), ('_atom_site_aniso.b_11', []), ('_diffrn_refln.index_h', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site_aniso.u_13', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_orient_refln.angle_omega', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_site.cartn_z', []), ('_display_colour.blue', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_type.atomic_mass', []), ('_display_colour.red', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_sites_cartn_transform.vec_1', []), ('_geom_torsion.site_symmetry_1', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_sites_fract_transform.vec_2', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_orient_refln.angle_psi', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_orient_refln.angle_chi', []), ('_diffrn_refln.angle_theta', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site.fract_x', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_type.atomic_number', []), ('_atom_site_aniso.u_12_su', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_reflns_transf_matrix.23', []), ('_cell_measurement_refln.index_h', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site.cartn_y_su', []), ('_atom_site.label_component_4', []), ('_exptl_crystal_face.index_k', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_refln.angle_phi', []), ('_space_group.name_h-m_ref', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_refln.index_k', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_site.label_component_2', []), ('_atom_sites_cartn_transform.mat_12', []), ('_model_site.display_colour', []), ('_atom_type_scat.dispersion_real_cu', []), ('_exptl_crystal_face.diffr_psi', []), ('_geom_hbond.atom_site_label_d', []), ('_display_colour.green', []), ('_cell.angle_gamma_su', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_site_aniso.u_23_su', []), ('_atom_site_aniso.b_33_su', []), ('_atom_site_aniso.u_11_su', []), ('_cell.angle_gamma', []), ('_atom_site.fract_y', []), ('_diffrn_source.target', []), ('_diffrn_orient_matrix.ub_31', []), ('_cell.length_c_su', []), ('_geom_angle.atom_site_label_1', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site_aniso.b_23', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.b_12', []), ('_diffrn_reflns.limit_h_max', []), ('_exptl_crystal_face.index_l', []), ('_atom_sites_fract_transform.vec_3', []), ('_geom_torsion.atom_site_label_2', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_site_aniso.b_23_su', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.u_11', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_site.fract_z_su', []), ('_atom_site.cartn_y', []), ('_atom_site.cartn_x', []), ('_refln.index_k', []), ('_atom_site_aniso.u_13_su', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_standard_refln.index_h', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_type.electron_count', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_refln.counts_net', []), ('_atom_sites_fract_transform.mat_23', []), ('_cell_measurement_refln.index_l', []), ('_atom_site_aniso.b_13', []), ('_diffrn_orient_refln.index_h', []), ('_refln.index_h', []), ('_diffrn_refln.index_l', []), ('_diffrn_refln.angle_kappa', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site.label', []), ('_diffrn_orient_refln.index_k', []), ('_cell.length_b_su', []), ('_diffrn_orient_matrix.ub_32', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_reflns_transf_matrix.13', []), ('_diffrn_orient_refln.index_l', []), ('_space_group.name_schoenflies', []), ('_reflns.limit_l_min', []), ('_cell.length_a', []), ('_geom_bond.site_symmetry_2', []), ('_diffrn_orient_matrix.ub_11', []), ('_model_site.symop', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_site_aniso.b_12_su', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_site_aniso.u_22_su', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site.label_component_5', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site.label_component_1', []), ('_atom_sites_fract_transform.mat_31', []), ('_geom_contact.atom_site_label_1', []), ('_diffrn_refln.counts_total', []), ('_atom_site.cartn_x_su', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site.fract_x_su', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_site_aniso.u_33_su', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_refln.angle_chi', []), ('_atom_site_aniso.u_22', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_type.element_symbol', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site.label_component_0', []), ('_atom_site_aniso.b_22', []), ('_diffrn_orient_refln.angle_kappa', []), ('_reflns.limit_k_max', []), ('_diffrn_reflns.limit_k_max', []), ('_geom_hbond.atom_site_label_a', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_type.radius_bond', []), ('_diffrn_reflns_transf_matrix.33', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_orient_matrix.ub_21', []), ('_cell.length_a_su', []), ('_atom_site.cartn_z_su', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site_aniso.u_12', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_hbond.site_symmetry_a', []), ('_geom_torsion.site_symmetry_3', []), ('_cell.angle_alpha_su', []), ('_diffrn_refln.counts_peak', []), ('_cell.length_b', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_sites_cartn_transform.mat_11', []), ('_display_colour.hue', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_site_aniso.b_33', []), ('_atom_sites_cartn_transform.vec_2', []), ('_exptl_crystal_face.index_h', []), ('_atom_sites_fract_transform.mat_12', []), ('_reflns.limit_k_min', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_site.label_component_6', []), ('_reflns.limit_h_max', []), ('_cell.angle_beta', []), ('_cell.angle_beta_su', [])]. 113s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 113s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 113s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 113s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 113s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 113s Loopable cats:['pd_calc', 'pd_block_diffractogram', 'refln'] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} 113s CIF_CORE3.0.06 is a DDLm dictionary 113s Import mode All applied to following frames 113s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 113s TEMPL_ATTR1.4.08 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 113s COM_VAL1.4.05 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 113s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 113s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 115s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 115s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 115s CIF_CORE3.0.06 is a DDLm dictionary 115s Import mode contents applied to following frames 115s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 115s Importing following frames in mode contents 116s [('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}])] 116s TEMPL_ATTR1.4.08 is a DDLm dictionary 116s Import mode contents applied to following frames 116s [] 116s Importing following frames in mode contents 116s [] 116s Loopable cats:[] 116s Expansion list:{} 116s Expansion cat/obj values: {} 116s Keys for categories{} 116s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 116s COM_VAL1.4.05 is a DDLm dictionary 116s Import mode contents applied to following frames 116s [] 116s Importing following frames in mode contents 116s [] 116s Loopable cats:[] 116s Expansion list:{} 116s Expansion cat/obj values: {} 116s Keys for categories{} 116s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 116s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 116s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 116s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 116s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 116s if method() is not None: 116s ResourceWarning: Enable tracemalloc to get the object allocation traceback 118s ......... 118s Writing Test, 118s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 118s The comma is ok if, the quotes 118s are ok 118s Writing Test, 118s All blocks output. 118s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 118s ['Real', 'Real', 'Real'] 118s ['Real', ['Integer', 'Real'], 'Real'] 118s CIF_CORE3.0.06 is a DDLm dictionary 118s Import mode All applied to following frames 118s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 118s TEMPL_ATTR1.4.08 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 118s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 118s COM_VAL1.4.05 is a DDLm dictionary 118s Import mode All applied to following frames 118s [] 118s Loopable cats:[] 118s Expansion list:{} 118s Expansion cat/obj values: {} 118s Keys for categories{} 118s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 118s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 118s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 118s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 118s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 118s Doing full dictionary initialisation 118s Target id: _refln.f_meas 118s Target id: _space_group_symop.rt 118s Target id: _model_site.adp_matrix_beta 118s Found explicit loop category alias: m for model_site 118s Set sub_subject to atom_site 118s Set sub_subject to space_group_symop 118s Target id: geom_bond 118s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 118s dmin = ciffile['_geom.bond_distance_min'] 118s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for i in __loop_range1: 118s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 118s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for j in __loop_range2: 118s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 118s continue 118s 118s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 118s 118s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 118s continue 118s 118s 118s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 118s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 118s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 118s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 118s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 118s 118s 118s 118s 118s 118s 118s Target id: _refln.f_calc 118s Target id: _refln.f_squared_calc 118s Target id: _refln.f_squared_meas_su 118s Target id: _diffrn_orient_matrix.ubij 118s Found explicit loop category alias: o for diffrn_orient_matrix 118s Target id: _atom_sites_cartn_transform.mat_23 118s Target id: _diffrn_orient_refln.hkl 118s Found explicit loop category alias: a for diffrn_orient_refln 118s Target id: _geom_hbond.distance_dh 118s Found explicit loop category alias: g for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _cell.convert_uij_to_betaij 118s Found explicit loop category alias: c for cell 118s Target id: _atom_sites_fract_transform.vector 118s Found explicit loop category alias: t for atom_sites_fract_transform 118s Target id: _model_site.adp_eigen_system 118s Target id: _atom_site.tensor_beta 118s Found explicit loop category alias: a for atom_site 118s Target id: _display_colour.rgb 118s Found explicit loop category alias: c for display_colour 118s Target id: _atom_type.radius_contact 118s Target id: _refln.hkl 118s Found explicit loop category alias: r for refln 118s Target id: _atom_site.fract_xyz 118s Found explicit loop category alias: a for atom_site 118s Target id: _diffrn_refln.hkl 118s Found explicit loop category alias: a for diffrn_refln 118s Target id: _refine_ls.r_factor_all 118s Target id: _exptl_crystal_face.hkl 118s Found explicit loop category alias: f for exptl_crystal_face 118s Target id: _atom_sites_cartn_transform.mat_21 118s Target id: _cell.vector_a 118s Target id: _space_group_symop.id 118s Target id: _cell.reciprocal_angle_gamma 118s Found explicit loop category alias: c for cell 118s Target id: _refln.f_squared_meas 118s Target id: _refine_ls.f_calc_precision 118s Target id: _atom_site_aniso.matrix_b 118s Found explicit loop category alias: a for atom_site_aniso 118s Target id: _atom_sites_cartn_transform.mat_33 118s Target id: _refln.f_meas_su 118s Target id: _model_site.type_symbol 118s Target id: _geom_angle.value 118s Found explicit loop category alias: a for geom_angle 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _diffrn_reflns.limit_max 118s Found explicit loop category alias: t for diffrn_reflns 118s Target id: _cell.vector_b 118s Target id: _atom_sites_cartn_transform.mat_32 118s Target id: _cell.vector_c 118s Target id: _reflns.limit_max 118s Found explicit loop category alias: t for reflns 118s Target id: _atom_sites_cartn_transform.matrix 118s Target id: _diffrn_standard_refln.hkl 118s Found explicit loop category alias: d for diffrn_standard_refln 118s Target id: _atom_sites_cartn_transform.mat_12 118s Target id: _atom_type_scat.hi_ang_fox_coeffs 118s Found explicit loop category alias: t for atom_type_scat 118s Target id: _refln.a_calc 118s Target id: _model_site.fract_xyz 118s Found explicit loop category alias: m for model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _exptl_crystal.density_diffrn 118s Target id: _cell.reciprocal_vector_b 118s Found explicit loop category alias: c for cell 118s Target id: _refln.a_meas 118s Target id: _cell.reciprocal_length_c 118s Target id: _space_group_symop.r 118s Target id: _diffrn_reflns_transf_matrix.tij 118s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 118s Target id: _atom_site_aniso.type_symbol 118s Target id: _space_group.multiplicity 118s Target id: _model_site.radius_bond 118s Found explicit loop category alias: m for model_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type 118s Target id: _cell.reciprocal_vector_a 118s Found explicit loop category alias: c for cell 118s Target id: _space_group.crystal_system 118s Target id: _cell.metric_tensor 118s Found explicit loop category alias: c for cell 118s Target id: _geom_hbond.distance_ha 118s Found explicit loop category alias: g for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _model_site.cartn_xyz 118s Found explicit loop category alias: m for model_site 118s Target id: _space_group_symop.t 118s Target id: _atom_type.key 118s Target id: _cell.volume 118s Found explicit loop category alias: c for cell 118s Target id: _cell.reciprocal_vector_c 118s Found explicit loop category alias: c for cell 118s Target id: _atom_type_scat.dispersion_imag 118s Found explicit loop category alias: q for atom_type_scat 118s Target id: _geom_hbond.distance_da 118s Found explicit loop category alias: g for geom_hbond 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_site 118s Target id: _refln.f_complex 118s Found explicit loop category alias: r for refln 118s Found category used as item tag: subscribing 118s Set sub_subject to atom_type_scat 118s Target id: _atom_type_scat.dispersion_real 118s Found explicit loop category alias: q for atom_type_scat 118s Target id: _refine_diff.density_max 118s Target id: _atom_sites_cartn_transform.mat_13 118s Target id: _atom_site.type_symbol 118s Target id: _cell.reciprocal_orthogonal_matrix 118s Target id: _atom_sites_fract_transform.matrix 118s Found explicit loop category alias: a for atom_sites_fract_transform 118s Target id: geom_angle 118s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 118s dmin = ciffile['_geom.bond_distance_min'] 118s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range1 = range(len(ciffile[__pycitems[0]])) 118s for i in __loop_range1: 118s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 118s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range2 = range(len(ciffile[__pycitems[0]])) 118s for j in __loop_range2: 118s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 118s continue 118s 118s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 118s 118s d1 = numpy.linalg.norm( v1) 118s 118s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 118s continue 118s 118s 118s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 118s 118s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 118s print('names in cat = %s' % repr(__pyallitems)) 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('names in cat -> %s' % repr(__pycitems)) 118s if len(__pycitems)==0: 118s __pydummy = ciffile['_model_site.label'] 118s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 118s print('After category creation, names in cat ->' + repr(__pycitems)) 118s 118s __loop_range3 = range(len(ciffile[__pycitems[0]])) 118s __loop_range3 = [a for a in __loop_range3 if a > j] 118s for k in __loop_range3: 118s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 118s continue 118s 118s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 118s 118s d2 = numpy.linalg.norm( v2) 118s 118s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 118s continue 118s 118s 118s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 118s 118s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 118s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 118s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 118s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 118s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 118s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 118s 118s 118s 118s 118s 118s 118s 119s 119s Target id: _refine_diff.density_rms 119s Target id: _cell.atomic_mass 119s Target id: _reflns_shell.d_res_limits 119s Found explicit loop category alias: s for reflns_shell 119s Target id: atom_type 119s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 119s typelist = list() 119s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_atom_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 119s if type not in typelist: 119s typelist = drel_runtime.aug_append(typelist,type) 119s 119s 119s 119s for type in copy(typelist): 119s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 119s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 119s 119s 119s 119s Target id: _refln.intensity_calc 119s Target id: _refine_diff.density_min 119s Target id: _atom_site.site_symmetry_multiplicity 119s Found explicit loop category alias: a for atom_site 119s Target id: _exptl_crystal.colour 119s Target id: _cell_measurement_refln.hkl 119s Found explicit loop category alias: c for cell_measurement_refln 119s Target id: model_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 119s atomlist = list() 119s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_atom_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 119s 119s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 119s 119s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 119s 119s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 119s 119s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 119s 119s 119s molelist = list() 119s dmin = ciffile['_geom.bond_distance_min'] 119s m = 0 119s n = 0 119s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 119s if m1!=0: 119s continue 119s 119s m = drel_runtime.aug_add(m,1) 119s 119s n = drel_runtime.aug_add(n,1) 119s 119s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 119s 119s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 119s 119s while True: 119s connect = "no" 119s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 119s if m2!=m: 119s continue 119s 119s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 119s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 119s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_space_group_symop.id'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for ns in __loop_range2: 119s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 119s bxyz,tran = Closest( axyz,a2,ciffile) 119s 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 119s 119s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 119s 119s if d>dmin and d %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 119s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 119s 119s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for __pi2 in __loop_range2: 119s if ciffile["_model_site.symop"][__pi2]!='1_555': 119s continue 119s 119s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 119s 119s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 119s 119s label = ciffile["_model_site.label"][__pi2] 119s 119s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_space_group_symop.id'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range3 = range(len(ciffile[__pycitems[0]])) 119s for ns in __loop_range3: 119s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 119s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s tran = list( StarList([i,j,k])) 119s bxyz = drel_runtime.drel_add(axyz,tran) 119s 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 119s 119s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 119s 119s if dradc: 119s continue 119s 119s 119s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 119s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 119s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 119s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 119s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s Target id: _cell.reciprocal_length_b 119s Target id: _refln.sin_theta_over_lambda 119s Found explicit loop category alias: r for refln 119s Target id: _refln.phase_calc 119s Target id: _atom_sites_cartn_transform.vector 119s Target id: _reflns.limit_min 119s Found explicit loop category alias: t for reflns 119s Target id: _cell.reciprocal_angle_alpha 119s Found explicit loop category alias: c for cell 119s Target id: _space_group_symop.seitz_matrix 119s Target id: _geom_contact.distance 119s Found explicit loop category alias: c for geom_contact 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _cell.reciprocal_metric_tensor 119s Found explicit loop category alias: c for cell 119s Target id: geom_torsion 119s Syntax error at position 1410, line 4705 token =, value = 119s Surrounding text: .atom_site_label_1 = m1.label 119s .atom_site_label_2 *= m2.label 119s .atom_site_label_3 = m3.label 119s 119s Syntax error in method for geom_torsion; leaving as is 119s ("", 'SyntaxError()') 119s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 119s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 119s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 119s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 119s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 119s tok = call_errorfunc(self.errorfunc, errtoken, self) 119s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 119s r = errorfunc(token) 119s ^^^^^^^^^^^^^^^^ 119s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 119s raise SyntaxError 119s None 119s Target id: _exptl_crystal.f_000 119s Target id: _geom_hbond.angle_dha 119s Found explicit loop category alias: a for geom_hbond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _diffrn_reflns.limit_min 119s Found explicit loop category alias: t for diffrn_reflns 119s Target id: _cell.orthogonal_matrix 119s Found explicit loop category alias: c for cell 119s Target id: _atom_sites_cartn_transform.mat_11 119s Target id: _atom_sites_cartn_transform.mat_22 119s Target id: _atom_type.number_in_cell 119s Found explicit loop category alias: t for atom_type 119s Target id: _cell.reciprocal_length_a 119s Target id: _atom_sites_cartn_transform.mat_31 119s Target id: _atom_site.cartn_xyz 119s Found explicit loop category alias: a for atom_site 119s Target id: _atom_type_scat.dispersion 119s Found explicit loop category alias: s for atom_type_scat 119s Target id: _refln.b_meas 119s Target id: _cell.convert_uiso_to_uij 119s Found explicit loop category alias: c for cell 119s Target id: _geom_bond.distance 119s Found explicit loop category alias: b for geom_bond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _cell.reciprocal_angle_beta 119s Found explicit loop category alias: c for cell 119s Target id: _atom_site_aniso.matrix_u 119s Found explicit loop category alias: a for atom_site_aniso 119s Target id: _refln.form_factor_table 119s Found explicit loop category alias: r for refln 119s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 119s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 119s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 119s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 119s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 119s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 119s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 119s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 119s def AtomType (s,ciffile): 119s m = len( s) 119s n = 1 119s 119s if m>1 and s[1] not in '0123456789': 119s n = 2 119s 119s 119s if m>2 and s[2] in '+-': 119s n = 3 119s 119s 119s if m>3 and s[3] in '+-': 119s n = 4 119s 119s 119s AtomType = s[0:n] 119s 119s 119s return AtomType 119s 119s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 119s def Closest (v,w,ciffile): 119s d = numpy.subtract(v,w) 119s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 119s 119s Closest = list( [drel_runtime.drel_add(v,t),t]) 119s 119s 119s return Closest 119s 119s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 119s def SeitzFromJones (j,ciffile): 119s joneschrs = "123456xyz/,+- " 119s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 119s 119s axis = 0 119s 119s sign = 1 119s 119s inum = 0 119s 119s for i in range(0,numpy.subtract(len( j),1)+1,1): 119s c = j[i] 119s if c not in joneschrs: 119s print( 'illegal char in symmetry xyz') 119s 119s 119s if c==' ': 119s continue 119s 119s 119s if c==',': 119s axis = drel_runtime.aug_add(axis,1) 119s inum = 0 119s 119s sign = 1 119s 119s 119s elif c=='+': 119s sign = drel_runtime.drel_dot(+1,1) 119s 119s elif c=='-': 119s sign = drel_runtime.drel_dot(-1,1) 119s 119s elif c=='x': 119s s[axis,0] = sign 119s 119s elif c=='y': 119s s[axis,1] = sign 119s 119s elif c=='z': 119s s[axis,2] = sign 119s 119s else: 119s if inum==0: 119s m = int( c) 119s 119s if inum==1 and c!='/': 119s print( 'illegal num in symmetry xyz') 119s 119s 119s if inum==2: 119s n = int( c) 119s if n==5: 119s print( 'illegal translation in symmetry xyz') 119s 119s 119s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 119s 119s sign = 1 119s 119s 119s 119s inum = drel_runtime.aug_add(inum,1) 119s 119s 119s 119s 119s 119s SeitzFromJones = s 119s 119s 119s return SeitzFromJones 119s 119s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 119s def Symop (n,t,ciffile): 119s d = drel_runtime.drel_add(t,5) 119s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 119s 119s 119s return Symop 119s 119s Set sub_subject to space_group_symop 119s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 119s def SymEquiv (c,x,ciffile): 119s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 119s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 119s 119s 119s return SymEquiv 119s 119s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 119s def SymLat (s,ciffile): 119s if s[0]==' ': 119s v = StarList([5,5,5]) 119s 119s else: 119s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 119s 119s SymLat = numpy.subtract(v,5) 119s 119s 119s return SymLat 119s 119s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 119s def SymKey (s,ciffile): 119s if s=='.': 119s n = 1 119s 119s else: 119s n = int( s[0]) 119s 119s SymKey = n 119s 119s 119s return SymKey 119s 119s _cell.volume: is_value False provide_value False value '635.3' 119s CalcOldAlias target is '635.3' 119s All recursive calls will set allow_defaults to False 119s Recursion watch: call stack: ['_cell_volume'] 119s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 119s Executing function for _cell.volume: 119s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 119s Aliases for _cell.vector_a: [] 119s Executing function for _cell.vector_a: 119s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 119s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 119s Executing function for _cell.orthogonal_matrix: 119s _cell.length_a: is_value False provide_value True value '11.520(12)' 119s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 119s Multiply 11.52 and 0.9998942911478927 119s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']:8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 119s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 119s return numpy.matrix(input_arg),True 119s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 119s return matrix(data, dtype=dtype, copy=False) 120s . 120s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 120s Executing function for _cell.reciprocal_angle_gamma: 120s _cell.angle_alpha: is_value False provide_value True value '90.00000' 120s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 120s Multiply 6.123233995736766e-17 and -0.014539825647274367 120s _cell.angle_gamma: is_value False provide_value True value '90.00000' 120s _cell.angle_alpha: is_value False provide_value True value '90.00000' 120s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 120s Multiply 1.0 and 0.9998942911478927 120s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 120s Multiply 11.518782234023725 and 1.0 120s _cell.length_a: is_value False provide_value True value '11.520(12)' 120s Multiply -1 and 11.52 120s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 120s Multiply -11.52 and 0.9998942911478927 120s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 120s Multiply -11.518782234023725 and -1.6081226496766364e-16 120s _cell.length_b: is_value False provide_value True value '11.210(11)' 120s _cell.angle_alpha: is_value False provide_value True value '90.00000' 120s Multiply 11.21 and 1.0 120s _cell.length_a: is_value False provide_value True value '11.520(12)' 120s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 120s Multiply 11.52 and -0.014539825647274367 120s _cell.length_b: is_value False provide_value True value '11.210(11)' 120s _cell.angle_alpha: is_value False provide_value True value '90.00000' 120s Multiply 11.21 and 6.123233995736766e-17 120s _cell.length_c: is_value False provide_value True value '4.920(5)' 120s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 120s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 120s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 120s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 120s Aliases for _cell.vector_b: [] 120s Executing function for _cell.vector_b: 120s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 120s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 120s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 120s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 120s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 120s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 120s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 120s Executing function for _cell.vector_c: 120s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 120s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 120s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 120s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 120s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 120s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 120s Set _cell_volume to derived value 635.2977003095574 120s CIF_CORE3.0.06 is a DDLm dictionary 120s Import mode All applied to following frames 121s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 121s TEMPL_ATTR1.4.08 is a DDLm dictionary 121s Import mode All applied to following frames 121s [] 121s Loopable cats:[] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{} 121s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 121s COM_VAL1.4.05 is a DDLm dictionary 121s Import mode All applied to following frames 121s [] 121s Loopable cats:[] 121s Expansion list:{} 121s Expansion cat/obj values: {} 121s Keys for categories{} 121s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 121s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 121s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 121s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 121s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 121s Doing full dictionary initialisation 121s Target id: _refln.f_meas 121s Target id: _space_group_symop.rt 121s Target id: _model_site.adp_matrix_beta 121s Found explicit loop category alias: m for model_site 121s Set sub_subject to atom_site 121s Set sub_subject to space_group_symop 121s Target id: geom_bond 121s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 121s dmin = ciffile['_geom.bond_distance_min'] 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for i in __loop_range1: 121s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for j in __loop_range2: 121s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 121s continue 121s 121s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 121s 121s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 121s continue 121s 121s 121s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 121s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 121s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 121s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 121s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 121s 121s 121s 121s 121s 121s 121s Target id: _refln.f_calc 121s Target id: _refln.f_squared_calc 121s Target id: _refln.f_squared_meas_su 121s Target id: _diffrn_orient_matrix.ubij 121s Found explicit loop category alias: o for diffrn_orient_matrix 121s Target id: _atom_sites_cartn_transform.mat_23 121s Target id: _diffrn_orient_refln.hkl 121s Found explicit loop category alias: a for diffrn_orient_refln 121s Target id: _geom_hbond.distance_dh 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _cell.convert_uij_to_betaij 121s Found explicit loop category alias: c for cell 121s Target id: _atom_sites_fract_transform.vector 121s Found explicit loop category alias: t for atom_sites_fract_transform 121s Target id: _model_site.adp_eigen_system 121s Target id: _atom_site.tensor_beta 121s Found explicit loop category alias: a for atom_site 121s Target id: _display_colour.rgb 121s Found explicit loop category alias: c for display_colour 121s Target id: _atom_type.radius_contact 121s Target id: _refln.hkl 121s Found explicit loop category alias: r for refln 121s Target id: _atom_site.fract_xyz 121s Found explicit loop category alias: a for atom_site 121s Target id: _diffrn_refln.hkl 121s Found explicit loop category alias: a for diffrn_refln 121s Target id: _refine_ls.r_factor_all 121s Target id: _exptl_crystal_face.hkl 121s Found explicit loop category alias: f for exptl_crystal_face 121s Target id: _atom_sites_cartn_transform.mat_21 121s Target id: _cell.vector_a 121s Target id: _space_group_symop.id 121s Target id: _cell.reciprocal_angle_gamma 121s Found explicit loop category alias: c for cell 121s Target id: _refln.f_squared_meas 121s Target id: _refine_ls.f_calc_precision 121s Target id: _atom_site_aniso.matrix_b 121s Found explicit loop category alias: a for atom_site_aniso 121s Target id: _atom_sites_cartn_transform.mat_33 121s Target id: _refln.f_meas_su 121s Target id: _model_site.type_symbol 121s Target id: _geom_angle.value 121s Found explicit loop category alias: a for geom_angle 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _diffrn_reflns.limit_max 121s Found explicit loop category alias: t for diffrn_reflns 121s Target id: _cell.vector_b 121s Target id: _atom_sites_cartn_transform.mat_32 121s Target id: _cell.vector_c 121s Target id: _reflns.limit_max 121s Found explicit loop category alias: t for reflns 121s Target id: _atom_sites_cartn_transform.matrix 121s Target id: _diffrn_standard_refln.hkl 121s Found explicit loop category alias: d for diffrn_standard_refln 121s Target id: _atom_sites_cartn_transform.mat_12 121s Target id: _atom_type_scat.hi_ang_fox_coeffs 121s Found explicit loop category alias: t for atom_type_scat 121s Target id: _refln.a_calc 121s Target id: _model_site.fract_xyz 121s Found explicit loop category alias: m for model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _exptl_crystal.density_diffrn 121s Target id: _cell.reciprocal_vector_b 121s Found explicit loop category alias: c for cell 121s Target id: _refln.a_meas 121s Target id: _cell.reciprocal_length_c 121s Target id: _space_group_symop.r 121s Target id: _diffrn_reflns_transf_matrix.tij 121s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 121s Target id: _atom_site_aniso.type_symbol 121s Target id: _space_group.multiplicity 121s Target id: _model_site.radius_bond 121s Found explicit loop category alias: m for model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s Target id: _cell.reciprocal_vector_a 121s Found explicit loop category alias: c for cell 121s Target id: _space_group.crystal_system 121s Target id: _cell.metric_tensor 121s Found explicit loop category alias: c for cell 121s Target id: _geom_hbond.distance_ha 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _model_site.cartn_xyz 121s Found explicit loop category alias: m for model_site 121s Target id: _space_group_symop.t 121s Target id: _atom_type.key 121s Target id: _cell.volume 121s Found explicit loop category alias: c for cell 121s Target id: _cell.reciprocal_vector_c 121s Found explicit loop category alias: c for cell 121s Target id: _atom_type_scat.dispersion_imag 121s Found explicit loop category alias: q for atom_type_scat 121s Target id: _geom_hbond.distance_da 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _refln.f_complex 121s Found explicit loop category alias: r for refln 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type_scat 121s Target id: _atom_type_scat.dispersion_real 121s Found explicit loop category alias: q for atom_type_scat 121s Target id: _refine_diff.density_max 121s Target id: _atom_sites_cartn_transform.mat_13 121s Target id: _atom_site.type_symbol 121s Target id: _cell.reciprocal_orthogonal_matrix 121s Target id: _atom_sites_fract_transform.matrix 121s Found explicit loop category alias: a for atom_sites_fract_transform 121s Target id: geom_angle 121s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 121s dmin = ciffile['_geom.bond_distance_min'] 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for i in __loop_range1: 121s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for j in __loop_range2: 121s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 121s continue 121s 121s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 121s 121s d1 = numpy.linalg.norm( v1) 121s 121s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 121s continue 121s 121s 121s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 121s 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range3 = range(len(ciffile[__pycitems[0]])) 121s __loop_range3 = [a for a in __loop_range3 if a > j] 121s for k in __loop_range3: 121s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 121s continue 121s 121s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 121s 121s d2 = numpy.linalg.norm( v2) 121s 121s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 121s continue 121s 121s 121s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 121s 121s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 121s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 121s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 121s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 121s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 121s 121s 121s 121s 121s 121s 121s 121s 121s Target id: _refine_diff.density_rms 121s Target id: _cell.atomic_mass 121s Target id: _reflns_shell.d_res_limits 121s Found explicit loop category alias: s for reflns_shell 121s Target id: atom_type 121s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 121s typelist = list() 121s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_atom_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 121s if type not in typelist: 121s typelist = drel_runtime.aug_append(typelist,type) 121s 121s 121s 121s for type in copy(typelist): 121s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 121s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 121s 121s 121s 121s Target id: _refln.intensity_calc 121s Target id: _refine_diff.density_min 121s Target id: _atom_site.site_symmetry_multiplicity 121s Found explicit loop category alias: a for atom_site 121s Target id: _exptl_crystal.colour 121s Target id: _cell_measurement_refln.hkl 121s Found explicit loop category alias: c for cell_measurement_refln 121s Target id: model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 121s atomlist = list() 121s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_atom_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 121s 121s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 121s 121s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 121s 121s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 121s 121s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 121s 121s 121s molelist = list() 121s dmin = ciffile['_geom.bond_distance_min'] 121s m = 0 121s n = 0 121s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 121s if m1!=0: 121s continue 121s 121s m = drel_runtime.aug_add(m,1) 121s 121s n = drel_runtime.aug_add(n,1) 121s 121s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 121s 121s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 121s 121s while True: 121s connect = "no" 121s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 121s if m2!=m: 121s continue 121s 121s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 121s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_space_group_symop.id'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for ns in __loop_range2: 121s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 121s bxyz,tran = Closest( axyz,a2,ciffile) 121s 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 121s 121s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 121s 121s if d>dmin and d %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 121s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 121s 121s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for __pi2 in __loop_range2: 121s if ciffile["_model_site.symop"][__pi2]!='1_555': 121s continue 121s 121s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 121s 121s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 121s 121s label = ciffile["_model_site.label"][__pi2] 121s 121s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_space_group_symop.id'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range3 = range(len(ciffile[__pycitems[0]])) 121s for ns in __loop_range3: 121s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 121s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s tran = list( StarList([i,j,k])) 121s bxyz = drel_runtime.drel_add(axyz,tran) 121s 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 121s 121s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 121s 121s if dradc: 121s continue 121s 121s 121s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 121s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 121s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 121s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 121s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s 122s 122s Target id: _cell.reciprocal_length_b 122s Target id: _refln.sin_theta_over_lambda 122s Found explicit loop category alias: r for refln 122s Target id: _refln.phase_calc 122s Target id: _atom_sites_cartn_transform.vector 122s Target id: _reflns.limit_min 122s Found explicit loop category alias: t for reflns 122s Target id: _cell.reciprocal_angle_alpha 122s Found explicit loop category alias: c for cell 122s Target id: _space_group_symop.seitz_matrix 122s Target id: _geom_contact.distance 122s Found explicit loop category alias: c for geom_contact 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _cell.reciprocal_metric_tensor 122s Found explicit loop category alias: c for cell 122s Target id: geom_torsion 122s Syntax error at position 1410, line 10759 token =, value = 122s Surrounding text: .atom_site_label_1 = m1.label 122s .atom_site_label_2 *= m2.label 122s .atom_site_label_3 = m3.label 122s 122s Syntax error in method for geom_torsion; leaving as is 122s ("", 'SyntaxError()') 122s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 122s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 122s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 122s tok = call_errorfunc(self.errorfunc, errtoken, self) 122s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 122s r = errorfunc(token) 122s ^^^^^^^^^^^^^^^^ 122s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 122s raise SyntaxError 122s None 122s Target id: _exptl_crystal.f_000 122s Target id: _geom_hbond.angle_dha 122s Found explicit loop category alias: a for geom_hbond 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _diffrn_reflns.limit_min 122s Found explicit loop category alias: t for diffrn_reflns 122s Target id: _cell.orthogonal_matrix 122s Found explicit loop category alias: c for cell 122s Target id: _atom_sites_cartn_transform.mat_11 122s Target id: _atom_sites_cartn_transform.mat_22 122s Target id: _atom_type.number_in_cell 122s Found explicit loop category alias: t for atom_type 122s Target id: _cell.reciprocal_length_a 122s Target id: _atom_sites_cartn_transform.mat_31 122s Target id: _atom_site.cartn_xyz 122s Found explicit loop category alias: a for atom_site 122s Target id: _atom_type_scat.dispersion 122s Found explicit loop category alias: s for atom_type_scat 122s Target id: _refln.b_meas 122s Target id: _cell.convert_uiso_to_uij 122s Found explicit loop category alias: c for cell 122s Target id: _geom_bond.distance 122s Found explicit loop category alias: b for geom_bond 122s Found category used as item tag: subscribing 122s Set sub_subject to atom_site 122s Target id: _cell.reciprocal_angle_beta 122s Found explicit loop category alias: c for cell 122s Target id: _atom_site_aniso.matrix_u 122s Found explicit loop category alias: a for atom_site_aniso 122s Target id: _refln.form_factor_table 122s Found explicit loop category alias: r for refln 122s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 122s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 122s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 122s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 122s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 122s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 122s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 122s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 122s def AtomType (s,ciffile): 122s m = len( s) 122s n = 1 122s 122s if m>1 and s[1] not in '0123456789': 122s n = 2 122s 122s 122s if m>2 and s[2] in '+-': 122s n = 3 122s 122s 122s if m>3 and s[3] in '+-': 122s n = 4 122s 122s 122s AtomType = s[0:n] 122s 122s 122s return AtomType 122s 122s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 122s def Closest (v,w,ciffile): 122s d = numpy.subtract(v,w) 122s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 122s 122s Closest = list( [drel_runtime.drel_add(v,t),t]) 122s 122s 122s return Closest 122s 122s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 122s def SeitzFromJones (j,ciffile): 122s joneschrs = "123456xyz/,+- " 122s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 122s 122s axis = 0 122s 122s sign = 1 122s 122s inum = 0 122s 122s for i in range(0,numpy.subtract(len( j),1)+1,1): 122s c = j[i] 122s if c not in joneschrs: 122s print( 'illegal char in symmetry xyz') 122s 122s 122s if c==' ': 122s continue 122s 122s 122s if c==',': 122s axis = drel_runtime.aug_add(axis,1) 122s inum = 0 122s 122s sign = 1 122s 122s 122s elif c=='+': 122s sign = drel_runtime.drel_dot(+1,1) 122s 122s elif c=='-': 122s sign = drel_runtime.drel_dot(-1,1) 122s 122s elif c=='x': 122s s[axis,0] = sign 122s 122s elif c=='y': 122s s[axis,1] = sign 122s 122s elif c=='z': 122s s[axis,2] = sign 122s 122s else: 122s if inum==0: 122s m = int( c) 122s 122s if inum==1 and c!='/': 122s print( 'illegal num in symmetry xyz') 122s 122s 122s if inum==2: 122s n = int( c) 122s if n==5: 122s print( 'illegal translation in symmetry xyz') 122s 122s 122s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 122s 122s sign = 1 122s 122s 122s 122s inum = drel_runtime.aug_add(inum,1) 122s 122s 122s 122s 122s 122s SeitzFromJones = s 122s 122s 122s return SeitzFromJones 122s 122s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 122s def Symop (n,t,ciffile): 122s d = drel_runtime.drel_add(t,5) 122s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 122s 122s 122s return Symop 122s 122s Set sub_subject to space_group_symop 122s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 122s def SymEquiv (c,x,ciffile): 122s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 122s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 122s 122s 122s return SymEquiv 122s 122s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 122s def SymLat (s,ciffile): 122s if s[0]==' ': 122s v = StarList([5,5,5]) 122s 122s else: 122s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 122s 122s SymLat = numpy.subtract(v,5) 122s 122s 122s return SymLat 122s 122s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 122s def SymKey (s,ciffile): 122s if s=='.': 122s n = 1 122s 122s else: 122s n = int( s[0]) 122s 122s SymKey = n 122s 122s 122s return SymKey 122s 122s All recursive calls will set allow_defaults to False 122s Recursion watch: call stack: ['model_site'] 122s Aliases for model_site: [] 122s **Tried pullbacks, obtained for MODEL {} 122s Executing function for model_site: 122s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 122s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy'] 122s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 122s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 122s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 122s Executing function for _atom_site.fract_xyz: 122s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 122s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 122s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 122s Function passed variables 0.5505 0.6374 0.1605 122s Function passed variables 0.4009 0.5162 0.229 122s Function passed variables 0.2501 0.5707 0.6014 122s Function passed variables 0.417 0.693 0.4954 122s Function passed variables 0.3145 0.6704 0.6425 122s Function passed variables 0.2789 0.7488 0.8378 122s Function passed variables 0.3417 0.8529 0.8859 122s Function passed variables 0.4445 0.8778 0.7425 122s Function passed variables 0.4797 0.7975 0.5487 122s Function passed variables 0.4549 0.6092 0.2873 122s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 122s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 122s Aliases for _atom_sites_cartn_transform.matrix: [] 122s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 122s Executing function for _atom_sites_cartn_transform.matrix: 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 122s Aliases for _atom_sites_cartn_transform.mat_11: [] 122s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 122s Executing function for _atom_sites_cartn_transform.mat_11: 122s _cell.length_a: is_value False provide_value True value '11.520(12)' 122s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 122s Multiply 11.52 and 0.9998942911478927 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 122s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 122s Executing function for _cell.reciprocal_angle_gamma: 122s _cell.angle_alpha: is_value False provide_value True value '90.00000' 122s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 122s Multiply 6.123233995736766e-17 and -0.014539825647274367 122s _cell.angle_gamma: is_value False provide_value True value '90.00000' 122s _cell.angle_alpha: is_value False provide_value True value '90.00000' 122s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 122s Multiply 1.0 and 0.9998942911478927 122s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 122s Multiply 11.518782234023725 and 1.0 122s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 122s Aliases for _atom_sites_cartn_transform.mat_12: [] 122s Executing function for _atom_sites_cartn_transform.mat_12: 122s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 122s Aliases for _atom_sites_cartn_transform.mat_13: [] 122s Executing function for _atom_sites_cartn_transform.mat_13: 122s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 122s Aliases for _atom_sites_cartn_transform.mat_21: [] 122s Executing function for _atom_sites_cartn_transform.mat_21: 122s _cell.length_a: is_value False provide_value True value '11.520(12)' 122s Multiply -1 and 11.52 122s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 122s Multiply -11.52 and 0.9998942911478927 122s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 122s Multiply -11.518782234023725 and -1.6081226496766364e-16 122s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 122s Aliases for _atom_sites_cartn_transform.mat_22: [] 122s Executing function for _atom_sites_cartn_transform.mat_22: 122s _cell.length_b: is_value False provide_value True value '11.210(11)' 122s _cell.angle_alpha: is_value False provide_value True value '90.00000' 122s Multiply 11.21 and 1.0 122s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 122s Aliases for _atom_sites_cartn_transform.mat_23: [] 122s Executing function for _atom_sites_cartn_transform.mat_23: 122s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 122s Aliases for _atom_sites_cartn_transform.mat_31: [] 122s Executing function for _atom_sites_cartn_transform.mat_31: 122s _cell.length_a: is_value False provide_value True value '11.520(12)' 122s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 122s Multiply 11.52 and -0.014539825647274367 122s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 122s Aliases for _atom_sites_cartn_transform.mat_32: [] 122s Executing function for _atom_sites_cartn_transform.mat_32: 122s _cell.length_b: is_value False provide_value True value '11.210(11)' 122s _cell.angle_alpha: is_value False provide_value True value '90.00000' 122s Multiply 11.21 and 6.123233995736766e-17 122s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 122s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 122s Aliases for _atom_sites_cartn_transform.mat_33: [] 122s Executing function for _atom_sites_cartn_transform.mat_33: 122s _cell.length_c: is_value False provide_value True value '4.920(5)' 122s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 122s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 122s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 122s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 122s Executing function for _atom_site.type_symbol: 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s Function passed variables 'o1' 122s Function passed variables 'o2' 122s Function passed variables 'o3' 122s Function passed variables 'c1' 122s Function passed variables 'c2' 122s Function passed variables 'c3' 122s Function passed variables 'c4' 122s Function passed variables 'c5' 122s Function passed variables 'c6' 122s Function passed variables 'c7' 122s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 122s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s Keyed packet: ['o', 0, 15.999, 12.0] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 122s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 122s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 122s Derivation of _atom_type.radius_bond failed, None returned 122s Warning: no way of deriving item model_site, allow_defaults is False 122s All recursive calls will set allow_defaults to True 122s Recursion watch: call stack: ['model_site'] 122s Aliases for model_site: [] 122s **Tried pullbacks, obtained for MODEL {} 122s Executing function for model_site: 122s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 122s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz'] 122s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s Keyed packet: ['o', 0, 15.999, 12.0] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 122s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 122s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 122s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 122s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 122s Executing function for _atom_type.radius_contact: 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s Function passed variables 0.74 122s Function passed variables 0.77 122s Function passed variables 0.37 122s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.radius_bond', '_atom_type.number_in_cell'] 122s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H']:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 122s 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 122s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 122s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 122s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 122s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 122s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 122s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 122s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 122s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 122s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 122s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 122s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 122s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 122s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 122s **Tried pullbacks, obtained for geom {} 122s Set _geom.bond_distance_min to derived value 0.2 122s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 122s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 122s Set _geom.bond_distance_incr to derived value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.operation_xyz'] 122s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 122s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 122s Aliases for _space_group_symop.r: [] 122s Executing function for _space_group_symop.r: 122s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 122s Aliases for _space_group_symop.seitz_matrix: [] 122s Executing function for _space_group_symop.seitz_matrix: 122s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 122s Function passed variables '+x,+y,+z' 122s Multiply 1 and 1 122s Multiply 1 and 1 122s Multiply 1 and 1 122s Function passed variables '1/2-x,1/2+y,-z' 122s Multiply 1 and 1 122s Multiply -1 and 1 122s Multiply 1 and 1 122s Multiply 1 and 1 122s Multiply -1 and 1 122s Function passed variables '-x,-y,-z' 122s Multiply -1 and 1 122s Multiply -1 and 1 122s Multiply -1 and 1 122s Function passed variables '1/2+x,1/2-y,+z' 122s Multiply 1 and 1 122s Multiply 1 and 1 122s Multiply 1 and 1 122s Multiply -1 and 1 122s Multiply 1 and 1 122s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 122s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 122s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 122s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 122s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 122s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 122s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 122s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 122s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 122s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 122s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 122s Aliases for _space_group_symop.t: [] 122s Executing function for _space_group_symop.t: 122s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 122s Function passed variables array([[1., 0., 0., 0.], 122s [0., 1., 0., 0.], 122s [0., 0., 1., 0.], 122s [0., 0., 0., 1.]]) 122s Function passed variables array([[-1. , 0. , 0. , 0.5], 122s [ 0. , 1. , 0. , 0.5], 122s [ 0. , 0. , -1. , 0. ], 122s [ 0. , 0. , 0. , 1. ]]) 122s Function passed variables array([[-1., 0., 0., 0.], 122s [ 0., -1., 0., 0.], 122s [ 0., 0., -1., 0.], 122s [ 0., 0., 0., 1.]]) 122s Function passed variables array([[ 1. , 0. , 0. , 0.5], 122s [ 0. , -1. , 0. , 0.5], 122s [ 0. , 0. , 1. , 0. ], 122s [ 0. , 0. , 0. , 1. ]]) 122s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 122s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 122s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[ 1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 122s _geom.bond_distance_incr: is_value True provide_value True value 0.2 122s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 122s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 122s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[1., 0., 0.], 122s [0., 1., 0.], 122s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., 1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 122s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 122s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 122s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 122s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 122s Multiply array([[-1., 0., 0.], 122s [ 0., -1., 0.], 122s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 122s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 122s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 123s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 123s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 123s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 123s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 123s _geom.bond_distance_incr: is_value True provide_value True value 0.2 123s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 123s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 123s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 123s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 123s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 123s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 124s _geom.bond_distance_incr: is_value True provide_value True value 0.2 124s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 124s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 124s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[1., 0., 0.], 124s [0., 1., 0.], 124s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., 1., 0.], 124s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[-1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 124s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 124s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 124s Adding _model_site.label, found pre-existing names: [] 124s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 124s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 124s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 124s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.symop'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 124s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.symop'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 124s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.symop'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 124s Adding _model_site.index, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.radius_contact'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 124s Adding _model_site.mole_index, found pre-existing names: ['_model_site.label', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.radius_contact', '_model_site.index'] 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 124s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 124s Fixing item order for [] 124s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 124s **Updated block: 124s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 124s _chemical_formula.weight: is_value False provide_value False value '132.07' 124s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 124s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 124s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 124s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 124s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 124s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _cell.length_a: is_value False provide_value False value '11.520(12)' 124s _cell.length_b: is_value False provide_value False value '11.210(11)' 124s _cell.length_c: is_value False provide_value False value '4.920(5)' 124s _cell.angle_alpha: is_value False provide_value False value '90.00000' 124s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 124s _cell.angle_gamma: is_value False provide_value False value '90.00000' 124s _cell.volume: is_value False provide_value False value '635.3' 124s _cell.formula_units_z: is_value False provide_value False value '4' 124s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 124s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 124s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 124s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 124s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 124s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 124s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 124s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 124s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 124s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 124s Turning [0.74, 0.77, 0.37] into string 124s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 124s Turning [1.99, 2.02, 1.62] into string 124s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 124s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 124s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 124s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 124s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 124s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 124s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 124s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 124s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 124s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 124s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 124s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 124s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 124s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 124s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 124s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 124s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 124s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 124s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 124s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 124s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 124s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 124s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 124s Turning 90.00000000000001 into string 124s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 124s Turning 11.518782234023725 into string 124s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 124s Turning 0.0 into string 124s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 124s Turning 0.0 into string 124s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 124s Turning 1.8523614607226397e-15 into string 124s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 124s Turning 11.21 into string 124s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 124s Turning 0.0 into string 124s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 124s Turning -0.1674987914566007 into string 124s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 124s Turning 6.864145309220915e-16 into string 124s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 124s Turning 4.92 into string 124s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 124s _geom.bond_distance_min: is_value True provide_value False value 0.2 124s Turning 0.2 into string 124s _geom.bond_distance_incr: is_value True provide_value False value 0.2 124s Turning 0.2 into string 124s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 124s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 124s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 124s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 124s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 124s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 124s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 124s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 124s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 124s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 124s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 124s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 124s 124s _chemical_formula.sum 'C7 H6 O3' 124s _chemical_formula.weight 132.07 124s _space_group.crystal_system monoclinic 124s _space_group.name_H-M_full P_1_21/a_1 124s _space_group.name_Hall -p_2yab 124s loop_ 124s _space_group_symop.operation_xyz 124s _space_group_symop.seitz_matrix 124s _space_group_symop.r 124s _space_group_symop.t 124s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 124s [0.0 1.0 0.0 0.0] 124s [0.0 0.0 1.0 0.0] 124s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 124s [0.0 1.0 0.0] 124s [0.0 0.0 1.0]] [0.0 0.0 0.0] 124s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 124s [0.0 1.0 0.0 0.5] 124s [0.0 0.0 -1.0 0.0] 124s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 124s [0.0 1.0 0.0] 124s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 124s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 124s [0.0 -1.0 0.0 0.0] 124s [0.0 0.0 -1.0 0.0] 124s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 124s [0.0 -1.0 0.0] 124s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 124s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 124s [0.0 -1.0 0.0 0.5] 124s [0.0 0.0 1.0 0.0] 124s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 124s [0.0 -1.0 0.0] 124s [0.0 0.0 1.0]] [0.5 0.5 0.0] 124s _cell.length_a 11.520(12) 124s _cell.length_b 11.210(11) 124s _cell.length_c 4.920(5) 124s _cell.angle_alpha 90.00000 124s _cell.angle_beta 90.8331(5) 124s _cell.angle_gamma 90.00000 124s _cell.volume 635.3 124s _cell.formula_units_Z 4 124s _exptl_crystal.density_diffrn 1.444 124s _exptl_crystal.density_meas 1.234 124s _diffrn_radiation.type 'Cu K\a' 124s loop_ 124s _diffrn_radiation_wavelength.id 124s _diffrn_radiation_wavelength.value 124s lambda1 1.5418 124s loop_ 124s _atom_type.symbol 124s _atom_type.oxidation_number 124s _atom_type.atomic_mass 124s _atom_type.number_in_cell 124s _atom_type.radius_bond 124s _atom_type.radius_contact 124s O 0 15.999 12 0.74 1.99 124s C 0 12.011 28 0.77 2.02 124s H 0 1.008 24 0.37 1.62 124s loop_ 124s _atom_type_scat.symbol 124s _atom_type_scat.dispersion_real 124s _atom_type_scat.dispersion_imag 124s _atom_type_scat.source 124s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 124s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 124s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 124s loop_ 124s _atom_site.label 124s _atom_site.fract_x 124s _atom_site.fract_y 124s _atom_site.fract_z 124s _atom_site.U_iso_or_equiv 124s _atom_site.adp_type 124s _atom_site.occupancy 124s _atom_site.fract_xyz 124s _atom_site.type_symbol 124s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 124s [0.5505 0.6374 0.1605] o 124s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 124s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 124s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 124s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 124s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 124s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 124s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 124s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 124s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 124s loop_ 124s _atom_site_aniso.label 124s _atom_site_aniso.U_11 124s _atom_site_aniso.U_22 124s _atom_site_aniso.U_33 124s _atom_site_aniso.U_12 124s _atom_site_aniso.U_13 124s _atom_site_aniso.U_23 124s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 124s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 124s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 124s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 124s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 124s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 124s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 124s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 124s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 124s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 124s loop_ 124s _refln.index_h 124s _refln.index_k 124s _refln.index_l 124s _refln.F_meas 124s _refln.F_calc 124s 0 0 3 26.557 23.993 124s 0 1 1 33.109 32.058 124s 1 1 1 9.008 6.604 124s _cell.reciprocal_angle_gamma 90.00000000000001 124s _atom_sites_cartn_transform.mat_11 11.518782234023725 124s _atom_sites_cartn_transform.mat_12 0.0 124s _atom_sites_cartn_transform.mat_13 0.0 124s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 124s _atom_sites_cartn_transform.mat_22 11.21 124s _atom_sites_cartn_transform.mat_23 0.0 124s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 124s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 124s _atom_sites_cartn_transform.mat_33 4.92 124s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 124s [1.8523614607226397e-15 11.21 0.0] 124s [-0.1674987914566007 6.864145309220915e-16 124s 4.92]] 124s _geom.bond_distance_min 0.2 124s _geom.bond_distance_incr 0.2 124s loop_ 124s _model_site.label 124s _model_site.symop 124s _model_site.fract_xyz 124s _model_site.Cartn_xyz 124s _model_site.radius_bond 124s _model_site.radius_contact 124s _model_site.index 124s _model_site.mole_index 124s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 124s 7.145254000000001 124s 0.6974519153031418] 0.74 1.99 124s 1 1 124s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 124s 1.3373207997663927] 0.77 2.02 2 1 124s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 124s 1.0595297345050492] 0.74 1.99 3 1 124s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 124s 2.3675210039625982] 0.77 2.02 4 1 124s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 124s 3.1084216300868994] 0.77 2.02 5 1 124s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 124s 2.619254829738269] 0.77 2.02 6 1 124s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 124s 2.9169965522567045] 0.74 1.99 7 1 124s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 124s 4.075260587062755] 0.77 2.02 8 1 124s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 124s 3.578646787197542] 0.77 2.02 9 1 124s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 124s 4.30139366295928] 0.77 2.02 10 1 124s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 124s 1.0595297345050492] 0.74 1.99 11 2 124s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 124s 2.9169965522567045] 0.74 1.99 12 3 124s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 124s 2.3675210039625982] 0.77 2.02 13 4 124s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 124s 3.1084216300868994] 0.77 2.02 14 5 124s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 124s 4.075260587062755] 0.77 2.02 15 6 124s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 124s 4.30139366295928] 0.77 2.02 16 7 124s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 124s 3.578646787197542] 0.77 2.02 17 8 124s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 124s 2.619254829738269] 0.77 2.02 18 9 124s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 126s 1.3373207997663927] 0.77 2.02 19 10 . 126s CIF_CORE3.0.06 is a DDLm dictionary 126s Import mode All applied to following frames 126s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 126s TEMPL_ATTR1.4.08 is a DDLm dictionary 126s Import mode All applied to following frames 126s [] 126s Loopable cats:[] 126s Expansion list:{} 126s Expansion cat/obj values: {} 126s Keys for categories{} 126s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 126s COM_VAL1.4.05 is a DDLm dictionary 126s Import mode All applied to following frames 126s [] 126s Loopable cats:[] 126s Expansion list:{} 126s Expansion cat/obj values: {} 126s Keys for categories{} 126s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 126s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 126s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 126s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 126s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 126s Doing full dictionary initialisation 126s Target id: _refln.f_meas 126s Target id: _space_group_symop.rt 126s Target id: _model_site.adp_matrix_beta 126s Found explicit loop category alias: m for model_site 126s Set sub_subject to atom_site 126s Set sub_subject to space_group_symop 126s Target id: geom_bond 126s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 126s dmin = ciffile['_geom.bond_distance_min'] 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for i in __loop_range1: 126s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for j in __loop_range2: 126s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 126s continue 126s 126s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 126s 126s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 126s continue 126s 126s 126s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 126s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 126s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 126s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 126s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 126s 126s 126s 126s 126s 126s 126s Target id: _refln.f_calc 126s Target id: _refln.f_squared_calc 126s Target id: _refln.f_squared_meas_su 126s Target id: _diffrn_orient_matrix.ubij 126s Found explicit loop category alias: o for diffrn_orient_matrix 126s Target id: _atom_sites_cartn_transform.mat_23 126s Target id: _diffrn_orient_refln.hkl 126s Found explicit loop category alias: a for diffrn_orient_refln 126s Target id: _geom_hbond.distance_dh 126s Found explicit loop category alias: g for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _cell.convert_uij_to_betaij 126s Found explicit loop category alias: c for cell 126s Target id: _atom_sites_fract_transform.vector 126s Found explicit loop category alias: t for atom_sites_fract_transform 126s Target id: _model_site.adp_eigen_system 126s Target id: _atom_site.tensor_beta 126s Found explicit loop category alias: a for atom_site 126s Target id: _display_colour.rgb 126s Found explicit loop category alias: c for display_colour 126s Target id: _atom_type.radius_contact 126s Target id: _refln.hkl 126s Found explicit loop category alias: r for refln 126s Target id: _atom_site.fract_xyz 126s Found explicit loop category alias: a for atom_site 126s Target id: _diffrn_refln.hkl 126s Found explicit loop category alias: a for diffrn_refln 126s Target id: _refine_ls.r_factor_all 126s Target id: _exptl_crystal_face.hkl 126s Found explicit loop category alias: f for exptl_crystal_face 126s Target id: _atom_sites_cartn_transform.mat_21 126s Target id: _cell.vector_a 126s Target id: _space_group_symop.id 126s Target id: _cell.reciprocal_angle_gamma 126s Found explicit loop category alias: c for cell 126s Target id: _refln.f_squared_meas 126s Target id: _refine_ls.f_calc_precision 126s Target id: _atom_site_aniso.matrix_b 126s Found explicit loop category alias: a for atom_site_aniso 126s Target id: _atom_sites_cartn_transform.mat_33 126s Target id: _refln.f_meas_su 126s Target id: _model_site.type_symbol 126s Target id: _geom_angle.value 126s Found explicit loop category alias: a for geom_angle 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _diffrn_reflns.limit_max 126s Found explicit loop category alias: t for diffrn_reflns 126s Target id: _cell.vector_b 126s Target id: _atom_sites_cartn_transform.mat_32 126s Target id: _cell.vector_c 126s Target id: _reflns.limit_max 126s Found explicit loop category alias: t for reflns 126s Target id: _atom_sites_cartn_transform.matrix 126s Target id: _diffrn_standard_refln.hkl 126s Found explicit loop category alias: d for diffrn_standard_refln 126s Target id: _atom_sites_cartn_transform.mat_12 126s Target id: _atom_type_scat.hi_ang_fox_coeffs 126s Found explicit loop category alias: t for atom_type_scat 126s Target id: _refln.a_calc 126s Target id: _model_site.fract_xyz 126s Found explicit loop category alias: m for model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _exptl_crystal.density_diffrn 126s Target id: _cell.reciprocal_vector_b 126s Found explicit loop category alias: c for cell 126s Target id: _refln.a_meas 126s Target id: _cell.reciprocal_length_c 126s Target id: _space_group_symop.r 126s Target id: _diffrn_reflns_transf_matrix.tij 126s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 126s Target id: _atom_site_aniso.type_symbol 126s Target id: _space_group.multiplicity 126s Target id: _model_site.radius_bond 126s Found explicit loop category alias: m for model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s Target id: _cell.reciprocal_vector_a 126s Found explicit loop category alias: c for cell 126s Target id: _space_group.crystal_system 126s Target id: _cell.metric_tensor 126s Found explicit loop category alias: c for cell 126s Target id: _geom_hbond.distance_ha 126s Found explicit loop category alias: g for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _model_site.cartn_xyz 126s Found explicit loop category alias: m for model_site 126s Target id: _space_group_symop.t 126s Target id: _atom_type.key 126s Target id: _cell.volume 126s Found explicit loop category alias: c for cell 126s Target id: _cell.reciprocal_vector_c 126s Found explicit loop category alias: c for cell 126s Target id: _atom_type_scat.dispersion_imag 126s Found explicit loop category alias: q for atom_type_scat 126s Target id: _geom_hbond.distance_da 126s Found explicit loop category alias: g for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _refln.f_complex 126s Found explicit loop category alias: r for refln 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type_scat 126s Target id: _atom_type_scat.dispersion_real 126s Found explicit loop category alias: q for atom_type_scat 126s Target id: _refine_diff.density_max 126s Target id: _atom_sites_cartn_transform.mat_13 126s Target id: _atom_site.type_symbol 126s Target id: _cell.reciprocal_orthogonal_matrix 126s Target id: _atom_sites_fract_transform.matrix 126s Found explicit loop category alias: a for atom_sites_fract_transform 126s Target id: geom_angle 126s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 126s dmin = ciffile['_geom.bond_distance_min'] 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for i in __loop_range1: 126s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for j in __loop_range2: 126s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 126s continue 126s 126s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 126s 126s d1 = numpy.linalg.norm( v1) 126s 126s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 126s continue 126s 126s 126s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 126s 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range3 = range(len(ciffile[__pycitems[0]])) 126s __loop_range3 = [a for a in __loop_range3 if a > j] 126s for k in __loop_range3: 126s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 126s continue 126s 126s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 126s 126s d2 = numpy.linalg.norm( v2) 126s 126s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 126s continue 126s 126s 126s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 126s 126s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 126s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 126s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 126s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 126s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 126s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 126s 126s 126s 126s 126s 126s 126s 126s 126s Target id: _refine_diff.density_rms 126s Target id: _cell.atomic_mass 126s Target id: _reflns_shell.d_res_limits 126s Found explicit loop category alias: s for reflns_shell 126s Target id: atom_type 126s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 126s typelist = list() 126s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_atom_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 126s if type not in typelist: 126s typelist = drel_runtime.aug_append(typelist,type) 126s 126s 126s 126s for type in copy(typelist): 126s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 126s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 126s 126s 126s 126s Target id: _refln.intensity_calc 126s Target id: _refine_diff.density_min 126s Target id: _atom_site.site_symmetry_multiplicity 126s Found explicit loop category alias: a for atom_site 126s Target id: _exptl_crystal.colour 126s Target id: _cell_measurement_refln.hkl 126s Found explicit loop category alias: c for cell_measurement_refln 126s Target id: model_site 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_type 126s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 126s atomlist = list() 126s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_atom_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 126s 126s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 126s 126s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 126s 126s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 126s 126s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 126s 126s 126s molelist = list() 126s dmin = ciffile['_geom.bond_distance_min'] 126s m = 0 126s n = 0 126s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 126s if m1!=0: 126s continue 126s 126s m = drel_runtime.aug_add(m,1) 126s 126s n = drel_runtime.aug_add(n,1) 126s 126s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 126s 126s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 126s 126s while True: 126s connect = "no" 126s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 126s if m2!=m: 126s continue 126s 126s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 126s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 126s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_space_group_symop.id'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for ns in __loop_range2: 126s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 126s bxyz,tran = Closest( axyz,a2,ciffile) 126s 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 126s 126s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 126s 126s if d>dmin and d %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range1 = range(len(ciffile[__pycitems[0]])) 126s for __pi1 in __loop_range1: 126s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 126s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 126s 126s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_model_site.label'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range2 = range(len(ciffile[__pycitems[0]])) 126s for __pi2 in __loop_range2: 126s if ciffile["_model_site.symop"][__pi2]!='1_555': 126s continue 126s 126s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 126s 126s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 126s 126s label = ciffile["_model_site.label"][__pi2] 126s 126s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 126s print('names in cat = %s' % repr(__pyallitems)) 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('names in cat -> %s' % repr(__pycitems)) 126s if len(__pycitems)==0: 126s __pydummy = ciffile['_space_group_symop.id'] 126s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 126s print('After category creation, names in cat ->' + repr(__pycitems)) 126s 126s __loop_range3 = range(len(ciffile[__pycitems[0]])) 126s for ns in __loop_range3: 126s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 126s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 126s tran = list( StarList([i,j,k])) 126s bxyz = drel_runtime.drel_add(axyz,tran) 126s 126s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 126s 126s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 126s 126s if dradc: 126s continue 126s 126s 126s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 126s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 126s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 126s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 126s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s 126s Target id: _cell.reciprocal_length_b 126s Target id: _refln.sin_theta_over_lambda 126s Found explicit loop category alias: r for refln 126s Target id: _refln.phase_calc 126s Target id: _atom_sites_cartn_transform.vector 126s Target id: _reflns.limit_min 126s Found explicit loop category alias: t for reflns 126s Target id: _cell.reciprocal_angle_alpha 126s Found explicit loop category alias: c for cell 126s Target id: _space_group_symop.seitz_matrix 126s Target id: _geom_contact.distance 126s Found explicit loop category alias: c for geom_contact 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _cell.reciprocal_metric_tensor 126s Found explicit loop category alias: c for cell 126s Target id: geom_torsion 126s Syntax error at position 1410, line 16813 token =, value = 126s Surrounding text: .atom_site_label_1 = m1.label 126s .atom_site_label_2 *= m2.label 126s .atom_site_label_3 = m3.label 126s 126s Syntax error in method for geom_torsion; leaving as is 126s ("", 'SyntaxError()') 126s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 126s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 126s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 126s tok = call_errorfunc(self.errorfunc, errtoken, self) 126s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 126s r = errorfunc(token) 126s ^^^^^^^^^^^^^^^^ 126s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 126s raise SyntaxError 126s None 126s Target id: _exptl_crystal.f_000 126s Target id: _geom_hbond.angle_dha 126s Found explicit loop category alias: a for geom_hbond 126s Found category used as item tag: subscribing 126s Set sub_subject to atom_site 126s Target id: _diffrn_reflns.limit_min 126s Found explicit loop category alias: t for diffrn_reflns 126s Target id: _cell.orthogonal_matrix 126s Found explicit loop category alias: c for cell 126s Target id: _atom_sites_cartn_transform.mat_11 126s Target id: _atom_sites_cartn_transform.mat_22 126s Target id: _atom_type.number_in_cell 126s Found explicit loop category alias: t for atom_type 126s Target id: _cell.reciprocal_length_a 126s Target id: _atom_sites_cartn_transform.mat_31 126s Target id: _atom_site.cartn_xyz 126s Found explicit loop category alias: a for atom_site 126s Target id: _atom_type_scat.dispersion 126s Found explicit loop category alias: s for atom_type_scat 126s Target id: _refln.b_meas 126s Target id: _cell.convert_uiso_to_uij 126s Found explicit loop category alias: c for cell 126s Target id: _geom_bond.distance 127s Found explicit loop category alias: b for geom_bond 127s Found category used as item tag: subscribing 127s Set sub_subject to atom_site 127s Target id: _cell.reciprocal_angle_beta 127s Found explicit loop category alias: c for cell 127s Target id: _atom_site_aniso.matrix_u 127s Found explicit loop category alias: a for atom_site_aniso 127s Target id: _refln.form_factor_table 127s Found explicit loop category alias: r for refln 127s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 127s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 127s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 127s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 127s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 127s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 127s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 127s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 127s def AtomType (s,ciffile): 127s m = len( s) 127s n = 1 127s 127s if m>1 and s[1] not in '0123456789': 127s n = 2 127s 127s 127s if m>2 and s[2] in '+-': 127s n = 3 127s 127s 127s if m>3 and s[3] in '+-': 127s n = 4 127s 127s 127s AtomType = s[0:n] 127s 127s 127s return AtomType 127s 127s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 127s def Closest (v,w,ciffile): 127s d = numpy.subtract(v,w) 127s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 127s 127s Closest = list( [drel_runtime.drel_add(v,t),t]) 127s 127s 127s return Closest 127s 127s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 127s def SeitzFromJones (j,ciffile): 127s joneschrs = "123456xyz/,+- " 127s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 127s 127s axis = 0 127s 127s sign = 1 127s 127s inum = 0 127s 127s for i in range(0,numpy.subtract(len( j),1)+1,1): 127s c = j[i] 127s if c not in joneschrs: 127s print( 'illegal char in symmetry xyz') 127s 127s 127s if c==' ': 127s continue 127s 127s 127s if c==',': 127s axis = drel_runtime.aug_add(axis,1) 127s inum = 0 127s 127s sign = 1 127s 127s 127s elif c=='+': 127s sign = drel_runtime.drel_dot(+1,1) 127s 127s elif c=='-': 127s sign = drel_runtime.drel_dot(-1,1) 127s 127s elif c=='x': 127s s[axis,0] = sign 127s 127s elif c=='y': 127s s[axis,1] = sign 127s 127s elif c=='z': 127s s[axis,2] = sign 127s 127s else: 127s if inum==0: 127s m = int( c) 127s 127s if inum==1 and c!='/': 127s print( 'illegal num in symmetry xyz') 127s 127s 127s if inum==2: 127s n = int( c) 127s if n==5: 127s print( 'illegal translation in symmetry xyz') 127s 127s 127s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 127s 127s sign = 1 127s 127s 127s 127s inum = drel_runtime.aug_add(inum,1) 127s 127s 127s 127s 127s 127s SeitzFromJones = s 127s 127s 127s return SeitzFromJones 127s 127s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 127s def Symop (n,t,ciffile): 127s d = drel_runtime.drel_add(t,5) 127s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 127s 127s 127s return Symop 127s 127s Set sub_subject to space_group_symop 127s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 127s def SymEquiv (c,x,ciffile): 127s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 127s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 127s 127s 127s return SymEquiv 127s 127s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 127s def SymLat (s,ciffile): 127s if s[0]==' ': 127s v = StarList([5,5,5]) 127s 127s else: 127s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 127s 127s SymLat = numpy.subtract(v,5) 127s 127s 127s return SymLat 127s 127s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 127s def SymKey (s,ciffile): 127s if s=='.': 127s n = 1 127s 127s else: 127s n = int( s[0]) 127s 127s SymKey = n 127s 127s 127s return SymKey 127s 127s _cell.volume: is_value False provide_value False value '635.3' 127s All recursive calls will set allow_defaults to False 127s Recursion watch: call stack: ['_cell.volume'] 127s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 127s Executing function for _cell.volume: 127s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 127s Aliases for _cell.vector_a: [] 127s Executing function for _cell.vector_a: 127s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 127s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 127s Executing function for _cell.orthogonal_matrix: 127s _cell.length_a: is_value False provide_value True value '11.520(12)' 127s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 127s Multiply 11.52 and 0.9998942911478927 128s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']. 128s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 128s Executing function for _cell.reciprocal_angle_gamma: 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s Multiply 6.123233995736766e-17 and -0.014539825647274367 128s _cell.angle_gamma: is_value False provide_value True value '90.00000' 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s Multiply 1.0 and 0.9998942911478927 128s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 128s Multiply 11.518782234023725 and 1.0 128s _cell.length_a: is_value False provide_value True value '11.520(12)' 128s Multiply -1 and 11.52 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s Multiply -11.52 and 0.9998942911478927 128s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 128s Multiply -11.518782234023725 and -1.6081226496766364e-16 128s _cell.length_b: is_value False provide_value True value '11.210(11)' 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s Multiply 11.21 and 1.0 128s _cell.length_a: is_value False provide_value True value '11.520(12)' 128s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 128s Multiply 11.52 and -0.014539825647274367 128s _cell.length_b: is_value False provide_value True value '11.210(11)' 128s _cell.angle_alpha: is_value False provide_value True value '90.00000' 128s Multiply 11.21 and 6.123233995736766e-17 128s _cell.length_c: is_value False provide_value True value '4.920(5)' 128s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 128s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 128s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 128s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 128s Aliases for _cell.vector_b: [] 128s Executing function for _cell.vector_b: 128s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 128s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 128s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 128s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 128s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 128s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 128s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 128s Executing function for _cell.vector_c: 128s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 128s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 128s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 128s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 128s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 128s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 128s Set _cell.volume to derived value 635.2977003095574 128s Result: 635.2977003095574 Target: '635.3' 128s CIF_CORE3.0.06 is a DDLm dictionary 128s Import mode All applied to following frames 129s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 129s TEMPL_ATTR1.4.08 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 129s COM_VAL1.4.05 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 129s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 129s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 129s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 129s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 129s Doing full dictionary initialisation 129s Target id: _refln.f_meas 129s Target id: _space_group_symop.rt 129s Target id: _model_site.adp_matrix_beta 129s Found explicit loop category alias: m for model_site 129s Set sub_subject to atom_site 129s Set sub_subject to space_group_symop 129s Target id: geom_bond 129s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 129s dmin = ciffile['_geom.bond_distance_min'] 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 129s 129s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s Target id: _refln.f_calc 129s Target id: _refln.f_squared_calc 129s Target id: _refln.f_squared_meas_su 129s Target id: _diffrn_orient_matrix.ubij 129s Found explicit loop category alias: o for diffrn_orient_matrix 129s Target id: _atom_sites_cartn_transform.mat_23 129s Target id: _diffrn_orient_refln.hkl 129s Found explicit loop category alias: a for diffrn_orient_refln 129s Target id: _geom_hbond.distance_dh 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _cell.convert_uij_to_betaij 129s Found explicit loop category alias: c for cell 129s Target id: _atom_sites_fract_transform.vector 129s Found explicit loop category alias: t for atom_sites_fract_transform 129s Target id: _model_site.adp_eigen_system 129s Target id: _atom_site.tensor_beta 129s Found explicit loop category alias: a for atom_site 129s Target id: _display_colour.rgb 129s Found explicit loop category alias: c for display_colour 129s Target id: _atom_type.radius_contact 129s Target id: _refln.hkl 129s Found explicit loop category alias: r for refln 129s Target id: _atom_site.fract_xyz 129s Found explicit loop category alias: a for atom_site 129s Target id: _diffrn_refln.hkl 129s Found explicit loop category alias: a for diffrn_refln 129s Target id: _refine_ls.r_factor_all 129s Target id: _exptl_crystal_face.hkl 129s Found explicit loop category alias: f for exptl_crystal_face 129s Target id: _atom_sites_cartn_transform.mat_21 129s Target id: _cell.vector_a 129s Target id: _space_group_symop.id 129s Target id: _cell.reciprocal_angle_gamma 129s Found explicit loop category alias: c for cell 129s Target id: _refln.f_squared_meas 129s Target id: _refine_ls.f_calc_precision 129s Target id: _atom_site_aniso.matrix_b 129s Found explicit loop category alias: a for atom_site_aniso 129s Target id: _atom_sites_cartn_transform.mat_33 129s Target id: _refln.f_meas_su 129s Target id: _model_site.type_symbol 129s Target id: _geom_angle.value 129s Found explicit loop category alias: a for geom_angle 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _diffrn_reflns.limit_max 129s Found explicit loop category alias: t for diffrn_reflns 129s Target id: _cell.vector_b 129s Target id: _atom_sites_cartn_transform.mat_32 129s Target id: _cell.vector_c 129s Target id: _reflns.limit_max 129s Found explicit loop category alias: t for reflns 129s Target id: _atom_sites_cartn_transform.matrix 129s Target id: _diffrn_standard_refln.hkl 129s Found explicit loop category alias: d for diffrn_standard_refln 129s Target id: _atom_sites_cartn_transform.mat_12 129s Target id: _atom_type_scat.hi_ang_fox_coeffs 129s Found explicit loop category alias: t for atom_type_scat 129s Target id: _refln.a_calc 129s Target id: _model_site.fract_xyz 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _exptl_crystal.density_diffrn 129s Target id: _cell.reciprocal_vector_b 129s Found explicit loop category alias: c for cell 129s Target id: _refln.a_meas 129s Target id: _cell.reciprocal_length_c 129s Target id: _space_group_symop.r 129s Target id: _diffrn_reflns_transf_matrix.tij 129s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 129s Target id: _atom_site_aniso.type_symbol 129s Target id: _space_group.multiplicity 129s Target id: _model_site.radius_bond 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Target id: _cell.reciprocal_vector_a 129s Found explicit loop category alias: c for cell 129s Target id: _space_group.crystal_system 129s Target id: _cell.metric_tensor 129s Found explicit loop category alias: c for cell 129s Target id: _geom_hbond.distance_ha 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _model_site.cartn_xyz 129s Found explicit loop category alias: m for model_site 129s Target id: _space_group_symop.t 129s Target id: _atom_type.key 129s Target id: _cell.volume 129s Found explicit loop category alias: c for cell 129s Target id: _cell.reciprocal_vector_c 129s Found explicit loop category alias: c for cell 129s Target id: _atom_type_scat.dispersion_imag 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _geom_hbond.distance_da 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _refln.f_complex 129s Found explicit loop category alias: r for refln 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type_scat 129s Target id: _atom_type_scat.dispersion_real 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _refine_diff.density_max 129s Target id: _atom_sites_cartn_transform.mat_13 129s Target id: _atom_site.type_symbol 129s Target id: _cell.reciprocal_orthogonal_matrix 129s Target id: _atom_sites_fract_transform.matrix 129s Found explicit loop category alias: a for atom_sites_fract_transform 129s Target id: geom_angle 129s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 129s dmin = ciffile['_geom.bond_distance_min'] 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d1 = numpy.linalg.norm( v1) 129s 129s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 129s 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s __loop_range3 = [a for a in __loop_range3 if a > j] 129s for k in __loop_range3: 129s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 129s continue 129s 129s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d2 = numpy.linalg.norm( v2) 129s 129s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 129s continue 129s 129s 129s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 129s 129s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 129s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 129s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s Target id: _refine_diff.density_rms 129s Target id: _cell.atomic_mass 129s Target id: _reflns_shell.d_res_limits 129s Found explicit loop category alias: s for reflns_shell 129s Target id: atom_type 129s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 129s typelist = list() 129s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 129s if type not in typelist: 129s typelist = drel_runtime.aug_append(typelist,type) 129s 129s 129s 129s for type in copy(typelist): 129s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 129s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 129s 129s 129s 129s Target id: _refln.intensity_calc 129s Target id: _refine_diff.density_min 129s Target id: _atom_site.site_symmetry_multiplicity 129s Found explicit loop category alias: a for atom_site 129s Target id: _exptl_crystal.colour 129s Target id: _cell_measurement_refln.hkl 129s Found explicit loop category alias: c for cell_measurement_refln 129s Target id: model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 129s atomlist = list() 129s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 129s 129s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 129s 129s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 129s 129s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 129s 129s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 129s 129s 129s molelist = list() 129s dmin = ciffile['_geom.bond_distance_min'] 129s m = 0 129s n = 0 129s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 129s if m1!=0: 129s continue 129s 129s m = drel_runtime.aug_add(m,1) 129s 129s n = drel_runtime.aug_add(n,1) 129s 129s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 129s 129s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 129s 129s while True: 129s connect = "no" 129s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 129s if m2!=m: 129s continue 129s 129s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 129s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range2: 129s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 129s bxyz,tran = Closest( axyz,a2,ciffile) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 129s 129s if d>dmin and d %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 129s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 129s 129s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for __pi2 in __loop_range2: 129s if ciffile["_model_site.symop"][__pi2]!='1_555': 129s continue 129s 129s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 129s 129s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 129s 129s label = ciffile["_model_site.label"][__pi2] 129s 129s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range3: 129s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 129s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s tran = list( StarList([i,j,k])) 129s bxyz = drel_runtime.drel_add(axyz,tran) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 129s 129s if dradc: 129s continue 129s 129s 129s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 129s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 130s 130s Target id: _cell.reciprocal_length_b 130s Target id: _refln.sin_theta_over_lambda 130s Found explicit loop category alias: r for refln 130s Target id: _refln.phase_calc 130s Target id: _atom_sites_cartn_transform.vector 130s Target id: _reflns.limit_min 130s Found explicit loop category alias: t for reflns 130s Target id: _cell.reciprocal_angle_alpha 130s Found explicit loop category alias: c for cell 130s Target id: _space_group_symop.seitz_matrix 130s Target id: _geom_contact.distance 130s Found explicit loop category alias: c for geom_contact 130s Found category used as item tag: subscribing 130s Set sub_subject to atom_site 130s Target id: _cell.reciprocal_metric_tensor 130s Found explicit loop category alias: c for cell 130s Target id: geom_torsion 130s Syntax error at position 1410, line 22867 token =, value = 130s Surrounding text: .atom_site_label_1 = m1.label 130s .atom_site_label_2 *= m2.label 130s .atom_site_label_3 = m3.label 130s 130s Syntax error in method for geom_torsion; leaving as is 130s ("", 'SyntaxError()') 130s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 130s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 130s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 130s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 130s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 130s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 130s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 130s tok = call_errorfunc(self.errorfunc, errtoken, self) 130s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 130s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 130s r = errorfunc(token) 130s ^^^^^^^^^^^^^^^^ 130s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 130s raise SyntaxError 130s None 130s Target id: _exptl_crystal.f_000 130s Target id: _geom_hbond.angle_dha 130s Found explicit loop category alias: a for geom_hbond 130s Found category used as item tag: subscribing 130s Set sub_subject to atom_site 130s Target id: _diffrn_reflns.limit_min 130s Found explicit loop category alias: t for diffrn_reflns 130s Target id: _cell.orthogonal_matrix 130s Found explicit loop category alias: c for cell 130s Target id: _atom_sites_cartn_transform.mat_11 130s Target id: _atom_sites_cartn_transform.mat_22 130s Target id: _atom_type.number_in_cell 130s Found explicit loop category alias: t for atom_type 130s Target id: _cell.reciprocal_length_a 130s Target id: _atom_sites_cartn_transform.mat_31 130s Target id: _atom_site.cartn_xyz 130s Found explicit loop category alias: a for atom_site 130s Target id: _atom_type_scat.dispersion 130s Found explicit loop category alias: s for atom_type_scat 130s Target id: _refln.b_meas 130s Target id: _cell.convert_uiso_to_uij 130s Found explicit loop category alias: c for cell 130s Target id: _geom_bond.distance 130s Found explicit loop category alias: b for geom_bond 130s Found category used as item tag: subscribing 130s Set sub_subject to atom_site 130s Target id: _cell.reciprocal_angle_beta 130s Found explicit loop category alias: c for cell 130s Target id: _atom_site_aniso.matrix_u 130s Found explicit loop category alias: a for atom_site_aniso 130s Target id: _refln.form_factor_table 130s Found explicit loop category alias: r for refln 130s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 130s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 130s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 130s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 130s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 130s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 130s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 130s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 130s def AtomType (s,ciffile): 130s m = len( s) 130s n = 1 130s 130s if m>1 and s[1] not in '0123456789': 130s n = 2 130s 130s 130s if m>2 and s[2] in '+-': 130s n = 3 130s 130s 130s if m>3 and s[3] in '+-': 130s n = 4 130s 130s 130s AtomType = s[0:n] 130s 130s 130s return AtomType 130s 130s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 130s def Closest (v,w,ciffile): 130s d = numpy.subtract(v,w) 130s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 130s 130s Closest = list( [drel_runtime.drel_add(v,t),t]) 130s 130s 130s return Closest 130s 130s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 130s def SeitzFromJones (j,ciffile): 130s joneschrs = "123456xyz/,+- " 130s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 130s 130s axis = 0 130s 130s sign = 1 130s 130s inum = 0 130s 130s for i in range(0,numpy.subtract(len( j),1)+1,1): 130s c = j[i] 130s if c not in joneschrs: 130s print( 'illegal char in symmetry xyz') 130s 130s 130s if c==' ': 130s continue 130s 130s 130s if c==',': 130s axis = drel_runtime.aug_add(axis,1) 130s inum = 0 130s 130s sign = 1 130s 130s 130s elif c=='+': 130s sign = drel_runtime.drel_dot(+1,1) 130s 130s elif c=='-': 130s sign = drel_runtime.drel_dot(-1,1) 130s 130s elif c=='x': 130s s[axis,0] = sign 130s 130s elif c=='y': 130s s[axis,1] = sign 130s 130s elif c=='z': 130s s[axis,2] = sign 130s 130s else: 130s if inum==0: 130s m = int( c) 130s 130s if inum==1 and c!='/': 130s print( 'illegal num in symmetry xyz') 130s 130s 130s if inum==2: 130s n = int( c) 130s if n==5: 130s print( 'illegal translation in symmetry xyz') 130s 130s 130s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 130s 130s sign = 1 130s 130s 130s 130s inum = drel_runtime.aug_add(inum,1) 130s 130s 130s 130s 130s 130s SeitzFromJones = s 130s 130s 130s return SeitzFromJones 131s . 131s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 131s def Symop (n,t,ciffile): 131s d = drel_runtime.drel_add(t,5) 131s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 131s 131s 131s return Symop 131s 131s Set sub_subject to space_group_symop 131s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 131s def SymEquiv (c,x,ciffile): 131s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 131s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 131s 131s 131s return SymEquiv 131s 131s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 131s def SymLat (s,ciffile): 131s if s[0]==' ': 131s v = StarList([5,5,5]) 131s 131s else: 131s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 131s 131s SymLat = numpy.subtract(v,5) 131s 131s 131s return SymLat 131s 131s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 131s def SymKey (s,ciffile): 131s if s=='.': 131s n = 1 131s 131s else: 131s n = int( s[0]) 131s 131s SymKey = n 131s 131s 131s return SymKey 131s 131s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 131s All recursive calls will set allow_defaults to False 131s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 131s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 131s Executing function for _exptl_crystal.density_diffrn: 131s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 131s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 131s Executing function for _cell.atomic_mass: 131s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 131s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 131s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 131s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s Multiply 12.0 and 15.999 131s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s Multiply 28.0 and 12.011 131s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 131s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 131s Multiply 24.0 and 1.008 131s Set _cell.atomic_mass to derived value 552.488 131s Multiply 1.6605 and 552.488 131s _cell.volume: is_value False provide_value True value '635.3' 131s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 131s Result: 1.4440521391468601 Target: '1.444' 131s CIF_CORE3.0.06 is a DDLm dictionary 131s Import mode All applied to following frames 132s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 132s TEMPL_ATTR1.4.08 is a DDLm dictionary 132s Import mode All applied to following frames 132s [] 132s Loopable cats:[] 132s Expansion list:{} 132s Expansion cat/obj values: {} 132s Keys for categories{} 132s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 132s COM_VAL1.4.05 is a DDLm dictionary 132s Import mode All applied to following frames 132s [] 132s Loopable cats:[] 132s Expansion list:{} 132s Expansion cat/obj values: {} 132s Keys for categories{} 132s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 132s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 132s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 132s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 132s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 132s Doing full dictionary initialisation 132s Target id: _refln.f_meas 132s Target id: _space_group_symop.rt 132s Target id: _model_site.adp_matrix_beta 132s Found explicit loop category alias: m for model_site 132s Set sub_subject to atom_site 132s Set sub_subject to space_group_symop 132s Target id: geom_bond 132s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 132s dmin = ciffile['_geom.bond_distance_min'] 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range1 = range(len(ciffile[__pycitems[0]])) 132s for i in __loop_range1: 132s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range2 = range(len(ciffile[__pycitems[0]])) 132s for j in __loop_range2: 132s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 132s continue 132s 132s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 132s 132s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 132s continue 132s 132s 132s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 132s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 132s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 132s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 132s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 132s 132s 132s 132s 132s 132s 132s Target id: _refln.f_calc 132s Target id: _refln.f_squared_calc 132s Target id: _refln.f_squared_meas_su 132s Target id: _diffrn_orient_matrix.ubij 132s Found explicit loop category alias: o for diffrn_orient_matrix 132s Target id: _atom_sites_cartn_transform.mat_23 132s Target id: _diffrn_orient_refln.hkl 132s Found explicit loop category alias: a for diffrn_orient_refln 132s Target id: _geom_hbond.distance_dh 132s Found explicit loop category alias: g for geom_hbond 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Target id: _cell.convert_uij_to_betaij 132s Found explicit loop category alias: c for cell 132s Target id: _atom_sites_fract_transform.vector 132s Found explicit loop category alias: t for atom_sites_fract_transform 132s Target id: _model_site.adp_eigen_system 132s Target id: _atom_site.tensor_beta 132s Found explicit loop category alias: a for atom_site 132s Target id: _display_colour.rgb 132s Found explicit loop category alias: c for display_colour 132s Target id: _atom_type.radius_contact 132s Target id: _refln.hkl 132s Found explicit loop category alias: r for refln 132s Target id: _atom_site.fract_xyz 132s Found explicit loop category alias: a for atom_site 132s Target id: _diffrn_refln.hkl 132s Found explicit loop category alias: a for diffrn_refln 132s Target id: _refine_ls.r_factor_all 132s Target id: _exptl_crystal_face.hkl 132s Found explicit loop category alias: f for exptl_crystal_face 132s Target id: _atom_sites_cartn_transform.mat_21 132s Target id: _cell.vector_a 132s Target id: _space_group_symop.id 132s Target id: _cell.reciprocal_angle_gamma 132s Found explicit loop category alias: c for cell 132s Target id: _refln.f_squared_meas 132s Target id: _refine_ls.f_calc_precision 132s Target id: _atom_site_aniso.matrix_b 132s Found explicit loop category alias: a for atom_site_aniso 132s Target id: _atom_sites_cartn_transform.mat_33 132s Target id: _refln.f_meas_su 132s Target id: _model_site.type_symbol 132s Target id: _geom_angle.value 132s Found explicit loop category alias: a for geom_angle 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Target id: _diffrn_reflns.limit_max 132s Found explicit loop category alias: t for diffrn_reflns 132s Target id: _cell.vector_b 132s Target id: _atom_sites_cartn_transform.mat_32 132s Target id: _cell.vector_c 132s Target id: _reflns.limit_max 132s Found explicit loop category alias: t for reflns 132s Target id: _atom_sites_cartn_transform.matrix 132s Target id: _diffrn_standard_refln.hkl 132s Found explicit loop category alias: d for diffrn_standard_refln 132s Target id: _atom_sites_cartn_transform.mat_12 132s Target id: _atom_type_scat.hi_ang_fox_coeffs 132s Found explicit loop category alias: t for atom_type_scat 132s Target id: _refln.a_calc 132s Target id: _model_site.fract_xyz 132s Found explicit loop category alias: m for model_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Target id: _exptl_crystal.density_diffrn 132s Target id: _cell.reciprocal_vector_b 132s Found explicit loop category alias: c for cell 132s Target id: _refln.a_meas 132s Target id: _cell.reciprocal_length_c 132s Target id: _space_group_symop.r 132s Target id: _diffrn_reflns_transf_matrix.tij 132s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 132s Target id: _atom_site_aniso.type_symbol 132s Target id: _space_group.multiplicity 132s Target id: _model_site.radius_bond 132s Found explicit loop category alias: m for model_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_type 132s Target id: _cell.reciprocal_vector_a 132s Found explicit loop category alias: c for cell 132s Target id: _space_group.crystal_system 132s Target id: _cell.metric_tensor 132s Found explicit loop category alias: c for cell 132s Target id: _geom_hbond.distance_ha 132s Found explicit loop category alias: g for geom_hbond 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Target id: _model_site.cartn_xyz 132s Found explicit loop category alias: m for model_site 132s Target id: _space_group_symop.t 132s Target id: _atom_type.key 132s Target id: _cell.volume 132s Found explicit loop category alias: c for cell 132s Target id: _cell.reciprocal_vector_c 132s Found explicit loop category alias: c for cell 132s Target id: _atom_type_scat.dispersion_imag 132s Found explicit loop category alias: q for atom_type_scat 132s Target id: _geom_hbond.distance_da 132s Found explicit loop category alias: g for geom_hbond 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_site 132s Target id: _refln.f_complex 132s Found explicit loop category alias: r for refln 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_type_scat 132s Target id: _atom_type_scat.dispersion_real 132s Found explicit loop category alias: q for atom_type_scat 132s Target id: _refine_diff.density_max 132s Target id: _atom_sites_cartn_transform.mat_13 132s Target id: _atom_site.type_symbol 132s Target id: _cell.reciprocal_orthogonal_matrix 132s Target id: _atom_sites_fract_transform.matrix 132s Found explicit loop category alias: a for atom_sites_fract_transform 132s Target id: geom_angle 132s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 132s dmin = ciffile['_geom.bond_distance_min'] 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range1 = range(len(ciffile[__pycitems[0]])) 132s for i in __loop_range1: 132s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range2 = range(len(ciffile[__pycitems[0]])) 132s for j in __loop_range2: 132s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 132s continue 132s 132s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 132s 132s d1 = numpy.linalg.norm( v1) 132s 132s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 132s continue 132s 132s 132s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 132s 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range3 = range(len(ciffile[__pycitems[0]])) 132s __loop_range3 = [a for a in __loop_range3 if a > j] 132s for k in __loop_range3: 132s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 132s continue 132s 132s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 132s 132s d2 = numpy.linalg.norm( v2) 132s 132s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 132s continue 132s 132s 132s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 132s 132s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 132s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 132s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 132s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 132s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 132s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 132s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 132s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 132s 132s 132s 132s 132s 132s 132s 132s 132s Target id: _refine_diff.density_rms 132s Target id: _cell.atomic_mass 132s Target id: _reflns_shell.d_res_limits 132s Found explicit loop category alias: s for reflns_shell 132s Target id: atom_type 132s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 132s typelist = list() 132s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_atom_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range1 = range(len(ciffile[__pycitems[0]])) 132s for __pi1 in __loop_range1: 132s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 132s if type not in typelist: 132s typelist = drel_runtime.aug_append(typelist,type) 132s 132s 132s 132s for type in copy(typelist): 132s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 132s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 132s 132s 132s 132s Target id: _refln.intensity_calc 132s Target id: _refine_diff.density_min 132s Target id: _atom_site.site_symmetry_multiplicity 132s Found explicit loop category alias: a for atom_site 132s Target id: _exptl_crystal.colour 132s Target id: _cell_measurement_refln.hkl 132s Found explicit loop category alias: c for cell_measurement_refln 132s Target id: model_site 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_type 132s Found category used as item tag: subscribing 132s Set sub_subject to atom_type 132s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 132s atomlist = list() 132s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_atom_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range1 = range(len(ciffile[__pycitems[0]])) 132s for __pi1 in __loop_range1: 132s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 132s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 132s 132s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 132s 132s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 132s 132s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 132s 132s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 132s 132s 132s molelist = list() 132s dmin = ciffile['_geom.bond_distance_min'] 132s m = 0 132s n = 0 132s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 132s if m1!=0: 132s continue 132s 132s m = drel_runtime.aug_add(m,1) 132s 132s n = drel_runtime.aug_add(n,1) 132s 132s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 132s 132s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 132s 132s while True: 132s connect = "no" 132s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 132s if m2!=m: 132s continue 132s 132s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 132s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 132s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_space_group_symop.id'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range2 = range(len(ciffile[__pycitems[0]])) 132s for ns in __loop_range2: 132s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 132s bxyz,tran = Closest( axyz,a2,ciffile) 132s 132s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 132s 132s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 132s 132s if d>dmin and d %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range1 = range(len(ciffile[__pycitems[0]])) 132s for __pi1 in __loop_range1: 132s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 132s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 132s 132s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_model_site.label'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range2 = range(len(ciffile[__pycitems[0]])) 132s for __pi2 in __loop_range2: 132s if ciffile["_model_site.symop"][__pi2]!='1_555': 132s continue 132s 132s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 132s 132s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 132s 132s label = ciffile["_model_site.label"][__pi2] 132s 132s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 132s print('names in cat = %s' % repr(__pyallitems)) 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('names in cat -> %s' % repr(__pycitems)) 132s if len(__pycitems)==0: 132s __pydummy = ciffile['_space_group_symop.id'] 132s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 132s print('After category creation, names in cat ->' + repr(__pycitems)) 132s 132s __loop_range3 = range(len(ciffile[__pycitems[0]])) 132s for ns in __loop_range3: 132s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 132s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 132s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 132s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 132s tran = list( StarList([i,j,k])) 132s bxyz = drel_runtime.drel_add(axyz,tran) 132s 132s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 132s 132s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 132s 132s if dradc: 132s continue 132s 132s 132s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 132s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 132s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 132s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 132s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 132s 132s 132s 132s 132s 132s 132s 132s 132s 132s 132s 133s 133s Target id: _cell.reciprocal_length_b 133s Target id: _refln.sin_theta_over_lambda 133s Found explicit loop category alias: r for refln 133s Target id: _refln.phase_calc 133s Target id: _atom_sites_cartn_transform.vector 133s Target id: _reflns.limit_min 133s Found explicit loop category alias: t for reflns 133s Target id: _cell.reciprocal_angle_alpha 133s Found explicit loop category alias: c for cell 133s Target id: _space_group_symop.seitz_matrix 133s Target id: _geom_contact.distance 133s Found explicit loop category alias: c for geom_contact 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _cell.reciprocal_metric_tensor 133s Found explicit loop category alias: c for cell 133s Target id: geom_torsion 133s Syntax error at position 1410, line 28921 token =, value = 133s Surrounding text: .atom_site_label_1 = m1.label 133s .atom_site_label_2 *= m2.label 133s .atom_site_label_3 = m3.label 133s 133s Syntax error in method for geom_torsion; leaving as is 133s ("", 'SyntaxError()') 133s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 133s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 133s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 133s tok = call_errorfunc(self.errorfunc, errtoken, self) 133s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 133s r = errorfunc(token) 133s ^^^^^^^^^^^^^^^^ 133s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 133s raise SyntaxError 133s None 133s Target id: _exptl_crystal.f_000 133s Target id: _geom_hbond.angle_dha 133s Found explicit loop category alias: a for geom_hbond 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _diffrn_reflns.limit_min 133s Found explicit loop category alias: t for diffrn_reflns 133s Target id: _cell.orthogonal_matrix 133s Found explicit loop category alias: c for cell 133s Target id: _atom_sites_cartn_transform.mat_11 133s Target id: _atom_sites_cartn_transform.mat_22 133s Target id: _atom_type.number_in_cell 133s Found explicit loop category alias: t for atom_type 133s Target id: _cell.reciprocal_length_a 133s Target id: _atom_sites_cartn_transform.mat_31 133s Target id: _atom_site.cartn_xyz 133s Found explicit loop category alias: a for atom_site 133s Target id: _atom_type_scat.dispersion 133s Found explicit loop category alias: s for atom_type_scat 133s Target id: _refln.b_meas 133s Target id: _cell.convert_uiso_to_uij 133s Found explicit loop category alias: c for cell 133s Target id: _geom_bond.distance 133s Found explicit loop category alias: b for geom_bond 133s Found category used as item tag: subscribing 133s Set sub_subject to atom_site 133s Target id: _cell.reciprocal_angle_beta 133s Found explicit loop category alias: c for cell 133s Target id: _atom_site_aniso.matrix_u 133s Found explicit loop category alias: a for atom_site_aniso 133s Target id: _refln.form_factor_table 133s Found explicit loop category alias: r for refln 133s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 133s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 133s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 133s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 133s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 133s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 133s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 133s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 133s def AtomType (s,ciffile): 133s m = len( s) 133s n = 1 133s 133s if m>1 and s[1] not in '0123456789': 133s n = 2 133s 133s 133s if m>2 and s[2] in '+-': 133s n = 3 133s 133s 133s if m>3 and s[3] in '+-': 133s n = 4 133s 133s 133s AtomType = s[0:n] 133s 133s 133s return AtomType 133s 133s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 133s def Closest (v,w,ciffile): 133s d = numpy.subtract(v,w) 133s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 133s 133s Closest = list( [drel_runtime.drel_add(v,t),t]) 133s 133s 133s return Closest 133s 133s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 133s def SeitzFromJones (j,ciffile): 133s joneschrs = "123456xyz/,+- " 133s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 133s 133s axis = 0 133s 133s sign = 1 133s 133s inum = 0 133s 133s for i in range(0,numpy.subtract(len( j),1)+1,1): 133s c = j[i] 133s if c not in joneschrs: 133s print( 'illegal char in symmetry xyz') 133s 133s 133s if c==' ': 133s continue 133s 133s 133s if c==',': 133s axis = drel_runtime.aug_add(axis,1) 133s inum = 0 133s 133s sign = 1 133s 133s 133s elif c=='+': 133s sign = drel_runtime.drel_dot(+1,1) 133s 133s elif c=='-': 133s sign = drel_runtime.drel_dot(-1,1) 133s 133s elif c=='x': 133s s[axis,0] = sign 133s 133s elif c=='y': 133s s[axis,1] = sign 133s 133s elif c=='z': 133s s[axis,2] = sign 133s 133s else: 133s if inum==0: 133s m = int( c) 133s 133s if inum==1 and c!='/': 133s print( 'illegal num in symmetry xyz') 133s 133s 133s if inum==2: 133s n = int( c) 133s if n==5: 133s print( 'illegal translation in symmetry xyz') 133s 133s 133s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 133s 133s sign = 1 133s 133s 133s 133s inum = drel_runtime.aug_add(inum,1) 133s 133s 133s 133s 133s 133s SeitzFromJones = s 133s 133s 133s return SeitzFromJones 133s 133s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 133s def Symop (n,t,ciffile): 133s d = drel_runtime.drel_add(t,5) 133s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 133s 133s 133s return Symop 133s 133s Set sub_subject to space_group_symop 133s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 133s def SymEquiv (c,x,ciffile): 133s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 133s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 133s 133s 133s return SymEquiv 133s 133s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 133s def SymLat (s,ciffile): 133s if s[0]==' ': 133s v = StarList([5,5,5]) 133s 133s else: 133s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 133s 133s SymLat = numpy.subtract(v,5) 133s 133s 133s return SymLat 133s 133s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 133s def SymKey (s,ciffile): 133s if s=='.': 133s n = 1 133s 133s else: 133s n = int( s[0]) 133s 133s SymKey = n 133s 133s 133s return SymKey 133s 133s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 133s All recursive calls will set allow_defaults to False 133s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 133s Aliases for _model_site.adp_eigen_system: [] 133s Executing function for _model_site.adp_eigen_system: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 133s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 133s Executing function for _model_site.adp_matrix_beta: 133s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 133s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 133s Function passed variables 'o1' '1_555' 133s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 133s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 133s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 133s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 133s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 133s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 133s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 133s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 133s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 133s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 133s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 133s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 133s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 133s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 133s Executing function for _space_group_symop.id: 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s Function passed variables 0 133s Function passed variables 1 133s Function passed variables 2 133s Function passed variables 3 133s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 133s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s Set _space_group_symop.id to derived value [1, 2, 3, 4] 133s Test key is [1, 2, 3, 4] 133s Getting packet for key 1 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 133s Keyed packet: ['+x,+y,+z', 1] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 133s Aliases for _space_group_symop.R: [] 133s Executing function for _space_group_symop.R: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 133s Aliases for _space_group_symop.seitz_matrix: [] 133s Executing function for _space_group_symop.seitz_matrix: 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s Function passed variables '+x,+y,+z' 133s Multiply 1 and 1 133s Multiply 1 and 1 133s Multiply 1 and 1 133s Function passed variables '1/2-x,1/2+y,-z' 133s Multiply 1 and 1 133s Multiply -1 and 1 133s Multiply 1 and 1 133s Multiply 1 and 1 133s Multiply -1 and 1 133s Function passed variables '-x,-y,-z' 133s Multiply -1 and 1 133s Multiply -1 and 1 133s Multiply -1 and 1 133s Function passed variables '1/2+x,1/2-y,+z' 133s Multiply 1 and 1 133s Multiply 1 and 1 133s Multiply 1 and 1 133s Multiply -1 and 1 133s Multiply 1 and 1 133s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 133s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 133s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 133s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 133s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 133s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 133s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 133s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 133s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 133s [0., 1., 0., 0.], 133s [0., 0., 1., 0.], 133s [0., 0., 0., 1.]]), array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]])] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 133s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 133s Executing function for _atom_site.tensor_beta: 133s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 133s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 133s Function passed variables 'o1' 'uani' 0.035 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 133s Aliases for _atom_site_aniso.matrix_u: [] 133s Executing function for _atom_site_aniso.matrix_u: 133s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 133s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 133s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 133s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 133s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 133s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 133s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 133s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 133s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 133s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 133s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 133s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 133s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 133s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 133s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 133s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 133s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12'] 133s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 133s Aliases for _cell.convert_uij_to_betaij: [] 133s Executing function for _cell.convert_uij_to_betaij: 133s Multiply 1.4142 and 3.141592653589793 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 133s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 133s Executing function for _cell.reciprocal_length_a: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 133s Aliases for _cell.reciprocal_vector_a: [] 133s Executing function for _cell.reciprocal_vector_a: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 133s Aliases for _cell.vector_b: [] 133s Executing function for _cell.vector_b: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 133s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 133s Executing function for _cell.orthogonal_matrix: 133s _cell.length_a: is_value False provide_value True value '11.520(12)' 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s Multiply 11.52 and 0.9998942911478927 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 133s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 133s Executing function for _cell.reciprocal_angle_gamma: 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s Multiply 6.123233995736766e-17 and -0.014539825647274367 133s _cell.angle_gamma: is_value False provide_value True value '90.00000' 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s Multiply 1.0 and 0.9998942911478927 133s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 133s Multiply 11.518782234023725 and 1.0 133s _cell.length_a: is_value False provide_value True value '11.520(12)' 133s Multiply -1 and 11.52 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s Multiply -11.52 and 0.9998942911478927 133s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 133s Multiply -11.518782234023725 and -1.6081226496766364e-16 133s _cell.length_b: is_value False provide_value True value '11.210(11)' 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s Multiply 11.21 and 1.0 133s _cell.length_a: is_value False provide_value True value '11.520(12)' 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s Multiply 11.52 and -0.014539825647274367 133s _cell.length_b: is_value False provide_value True value '11.210(11)' 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s Multiply 11.21 and 6.123233995736766e-17 133s _cell.length_c: is_value False provide_value True value '4.920(5)' 133s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 133s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 133s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 133s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 133s Executing function for _cell.vector_c: 133s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 133s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 133s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 133s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 133s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 133s _cell.volume: is_value False provide_value True value '635.3' 133s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 133s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 133s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 133s Executing function for _cell.reciprocal_length_b: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 133s Aliases for _cell.reciprocal_vector_b: [] 133s Executing function for _cell.reciprocal_vector_b: 133s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 133s Aliases for _cell.vector_a: [] 133s Executing function for _cell.vector_a: 133s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 133s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 133s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 133s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 133s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 133s _cell.volume: is_value False provide_value True value '635.3' 133s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 133s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 133s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 133s Executing function for _cell.reciprocal_length_c: 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 133s Aliases for _cell.reciprocal_vector_c: [] 133s Executing function for _cell.reciprocal_vector_c: 133s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 133s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 133s _cell.volume: is_value False provide_value True value '635.3' 133s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 133s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 133s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 133s [0. , 0.08920574, 0. ], 133s [0. , 0. , 0.20327278]]) 133s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Multiply matrix([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 133s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 133s [-0.00317061, 0.01307879, -0.00277429], 133s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'o2' 'uiso' 0.033 None 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 133s Aliases for _cell.convert_uiso_to_uij: [] 133s Executing function for _cell.convert_uiso_to_uij: 133s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 133s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 133s Executing function for _cell.reciprocal_angle_beta: 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s _cell.angle_gamma: is_value False provide_value True value '90.00000' 133s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s _cell.angle_gamma: is_value False provide_value True value '90.00000' 133s Multiply 1.0 and 1.0 133s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 133s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 133s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 133s Executing function for _cell.reciprocal_angle_alpha: 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s _cell.angle_gamma: is_value False provide_value True value '90.00000' 133s Multiply -0.014539825647274367 and 6.123233995736766e-17 133s _cell.angle_alpha: is_value False provide_value True value '90.00000' 133s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 133s _cell.angle_gamma: is_value False provide_value True value '90.00000' 133s Multiply 0.9998942911478927 and 1.0 133s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 133s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 133s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 133s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 133s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 133s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 133s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 133s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 133s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 133s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'o3' 'uani' 0.043 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 133s [-0.003, 0.033, -0.007], 133s [ 0.018, -0.007, 0.064]]) 133s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 133s [-0.00118898, 0.01307879, -0.00277429], 133s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c1' 'uani' 0.029 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 133s [ 0. , 0.036, -0.004], 133s [ 0.005, -0.004, 0.023]]) 133s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 133s [ 0. , 0.01426777, -0.00158531], 133s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c2' 'uani' 0.031 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 133s [ 0.003, 0.032, -0.007], 133s [ 0.003, -0.007, 0.035]]) 133s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 133s [ 0.00118898, 0.01268246, -0.00277429], 133s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c3' 'uani' 0.04 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 133s [ 0.011, 0.041, -0.01 ], 133s [ 0.003, -0.01 , 0.035]]) 133s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 133s [ 0.0043596 , 0.0162494 , -0.00396327], 133s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c4' 'uani' 0.045 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 133s [ 0.014, 0.034, -0.01 ], 133s [-0.006, -0.01 , 0.045]]) 133s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 133s [ 0.00554858, 0.01347511, -0.00396327], 133s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c5' 'uani' 0.045 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 133s [ 0.011, 0.042, -0.01 ], 133s [-0.002, -0.01 , 0.035]]) 133s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 133s [ 0.0043596 , 0.01664573, -0.00396327], 133s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c6' 'uani' 0.038 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 133s [ 0.003, 0.026, -0.005], 133s [-0.002, -0.005, 0.044]]) 133s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 133s [ 0.00118898, 0.0103045 , -0.00198163], 133s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Function passed variables 'c7' 'uani' 0.029 None 133s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 133s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 133s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 133s Multiply array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 133s [ 0.005, 0.028, -0.002], 133s [ 0.006, -0.002, 0.031]]) 133s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 133s [ 0.00198163, 0.01109715, -0.00079265], 133s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 133s [0. , 0.39632687, 0. ], 133s [0. , 0. , 0.90310853]]) 133s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 133s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 133s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 133s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 133s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 133s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 133s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 133s [-0.00122291, 0.00518347, -0.00250548], 133s [ 0.00592163, -0.00250548, 0.03507102]])] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 133s [-0.00122291, 0.00518347, -0.00250548], 133s [ 0.00592163, -0.00250548, 0.03507102]]) 133s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 133s Aliases for _space_group_symop.RT: [] 133s Executing function for _space_group_symop.RT: 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Function passed variables array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Function passed variables array([[-1., 0., 0.], 133s [ 0., 1., 0.], 133s [ 0., 0., -1.]]) 133s Function passed variables array([[-1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., -1.]]) 133s Function passed variables array([[ 1., 0., 0.], 133s [ 0., -1., 0.], 133s [ 0., 0., 1.]]) 133s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 133s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 133s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]. 133s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 133s [0., 1., 0., 0.], 133s [0., 0., 1., 0.], 133s [0., 0., 0., 1.]]), array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]), array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]])] 133s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 133s [-0.00122291, 0.00518347, -0.00250548], 133s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) 133s Function passed variables 'o2' '1_555' 133s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 133s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 133s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 133s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 133s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 133s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 133s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 133s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 133s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 133s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 133s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 133s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 133s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 133s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 133s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 133s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 133s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 133s [-0.008, 0.031, -0.01 ], 133s [ 0.015, -0.01 , 0.04 ]])] 133s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 133s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 133s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 133s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 133s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 133s [0., 1., 0., 0.], 133s [0., 0., 1., 0.], 133s [0., 0., 0., 1.]]), array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]), array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]])] 133s Multiply array([[1., 0., 0.], 133s [0., 1., 0.], 133s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 133s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 133s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 133s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 133s [0., 1., 0.], 134s [0., 0., 1.]]) 134s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.label', '_model_site.symop'] 134s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 134s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 134s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 134s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 134s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 134s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 134s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 134s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 134s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 134s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 134s [-0.01370887, 0.05810675, -0.02808647], 134s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 134s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 135s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 135s Multiply 2 and 9.869604401089358 135s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 135s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 135s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 135s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 135s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 135s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 135s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 135s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 135s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 135s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 135s Multiply 2 and 9.869604401089358 135s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.label', '_model_site.symop'] 135s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 135s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 135s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 135s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 135s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 135s CIF_CORE3.0.06 is a DDLm dictionary 135s Import mode All applied to following frames 135s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 135s TEMPL_ATTR1.4.08 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 135s COM_VAL1.4.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 135s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 135s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 135s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 136s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 136s Doing full dictionary initialisation 136s Target id: _refln.f_meas 136s Target id: _space_group_symop.rt 136s Target id: _model_site.adp_matrix_beta 136s Found explicit loop category alias: m for model_site 136s Set sub_subject to atom_site 136s Set sub_subject to space_group_symop 136s Target id: geom_bond 136s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 136s dmin = ciffile['_geom.bond_distance_min'] 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for i in __loop_range1: 136s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for j in __loop_range2: 136s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 136s continue 136s 136s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 136s 136s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 136s continue 136s 136s 136s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 136s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 136s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 136s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 136s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 136s 136s 136s 136s 136s 136s 136s Target id: _refln.f_calc 136s Target id: _refln.f_squared_calc 136s Target id: _refln.f_squared_meas_su 136s Target id: _diffrn_orient_matrix.ubij 136s Found explicit loop category alias: o for diffrn_orient_matrix 136s Target id: _atom_sites_cartn_transform.mat_23 136s Target id: _diffrn_orient_refln.hkl 136s Found explicit loop category alias: a for diffrn_orient_refln 136s Target id: _geom_hbond.distance_dh 136s Found explicit loop category alias: g for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _cell.convert_uij_to_betaij 136s Found explicit loop category alias: c for cell 136s Target id: _atom_sites_fract_transform.vector 136s Found explicit loop category alias: t for atom_sites_fract_transform 136s Target id: _model_site.adp_eigen_system 136s Target id: _atom_site.tensor_beta 136s Found explicit loop category alias: a for atom_site 136s Target id: _display_colour.rgb 136s Found explicit loop category alias: c for display_colour 136s Target id: _atom_type.radius_contact 136s Target id: _refln.hkl 136s Found explicit loop category alias: r for refln 136s Target id: _atom_site.fract_xyz 136s Found explicit loop category alias: a for atom_site 136s Target id: _diffrn_refln.hkl 136s Found explicit loop category alias: a for diffrn_refln 136s Target id: _refine_ls.r_factor_all 136s Target id: _exptl_crystal_face.hkl 136s Found explicit loop category alias: f for exptl_crystal_face 136s Target id: _atom_sites_cartn_transform.mat_21 136s Target id: _cell.vector_a 136s Target id: _space_group_symop.id 136s Target id: _cell.reciprocal_angle_gamma 136s Found explicit loop category alias: c for cell 136s Target id: _refln.f_squared_meas 136s Target id: _refine_ls.f_calc_precision 136s Target id: _atom_site_aniso.matrix_b 136s Found explicit loop category alias: a for atom_site_aniso 136s Target id: _atom_sites_cartn_transform.mat_33 136s Target id: _refln.f_meas_su 136s Target id: _model_site.type_symbol 136s Target id: _geom_angle.value 136s Found explicit loop category alias: a for geom_angle 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _diffrn_reflns.limit_max 136s Found explicit loop category alias: t for diffrn_reflns 136s Target id: _cell.vector_b 136s Target id: _atom_sites_cartn_transform.mat_32 136s Target id: _cell.vector_c 136s Target id: _reflns.limit_max 136s Found explicit loop category alias: t for reflns 136s Target id: _atom_sites_cartn_transform.matrix 136s Target id: _diffrn_standard_refln.hkl 136s Found explicit loop category alias: d for diffrn_standard_refln 136s Target id: _atom_sites_cartn_transform.mat_12 136s Target id: _atom_type_scat.hi_ang_fox_coeffs 136s Found explicit loop category alias: t for atom_type_scat 136s Target id: _refln.a_calc 136s Target id: _model_site.fract_xyz 136s Found explicit loop category alias: m for model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _exptl_crystal.density_diffrn 136s Target id: _cell.reciprocal_vector_b 136s Found explicit loop category alias: c for cell 136s Target id: _refln.a_meas 136s Target id: _cell.reciprocal_length_c 136s Target id: _space_group_symop.r 136s Target id: _diffrn_reflns_transf_matrix.tij 136s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 136s Target id: _atom_site_aniso.type_symbol 136s Target id: _space_group.multiplicity 136s Target id: _model_site.radius_bond 136s Found explicit loop category alias: m for model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s Target id: _cell.reciprocal_vector_a 136s Found explicit loop category alias: c for cell 136s Target id: _space_group.crystal_system 136s Target id: _cell.metric_tensor 136s Found explicit loop category alias: c for cell 136s Target id: _geom_hbond.distance_ha 136s Found explicit loop category alias: g for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _model_site.cartn_xyz 136s Found explicit loop category alias: m for model_site 136s Target id: _space_group_symop.t 136s Target id: _atom_type.key 136s Target id: _cell.volume 136s Found explicit loop category alias: c for cell 136s Target id: _cell.reciprocal_vector_c 136s Found explicit loop category alias: c for cell 136s Target id: _atom_type_scat.dispersion_imag 136s Found explicit loop category alias: q for atom_type_scat 136s Target id: _geom_hbond.distance_da 136s Found explicit loop category alias: g for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _refln.f_complex 136s Found explicit loop category alias: r for refln 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type_scat 136s Target id: _atom_type_scat.dispersion_real 136s Found explicit loop category alias: q for atom_type_scat 136s Target id: _refine_diff.density_max 136s Target id: _atom_sites_cartn_transform.mat_13 136s Target id: _atom_site.type_symbol 136s Target id: _cell.reciprocal_orthogonal_matrix 136s Target id: _atom_sites_fract_transform.matrix 136s Found explicit loop category alias: a for atom_sites_fract_transform 136s Target id: geom_angle 136s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 136s dmin = ciffile['_geom.bond_distance_min'] 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for i in __loop_range1: 136s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for j in __loop_range2: 136s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 136s continue 136s 136s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 136s 136s d1 = numpy.linalg.norm( v1) 136s 136s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 136s continue 136s 136s 136s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 136s 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range3 = range(len(ciffile[__pycitems[0]])) 136s __loop_range3 = [a for a in __loop_range3 if a > j] 136s for k in __loop_range3: 136s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 136s continue 136s 136s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 136s 136s d2 = numpy.linalg.norm( v2) 136s 136s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 136s continue 136s 136s 136s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 136s 136s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 136s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 136s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 136s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 136s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 136s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 136s 136s 136s 136s 136s 136s 136s 136s 136s Target id: _refine_diff.density_rms 136s Target id: _cell.atomic_mass 136s Target id: _reflns_shell.d_res_limits 136s Found explicit loop category alias: s for reflns_shell 136s Target id: atom_type 136s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 136s typelist = list() 136s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_atom_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 136s if type not in typelist: 136s typelist = drel_runtime.aug_append(typelist,type) 136s 136s 136s 136s for type in copy(typelist): 136s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 136s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 136s 136s 136s 136s Target id: _refln.intensity_calc 136s Target id: _refine_diff.density_min 136s Target id: _atom_site.site_symmetry_multiplicity 136s Found explicit loop category alias: a for atom_site 136s Target id: _exptl_crystal.colour 136s Target id: _cell_measurement_refln.hkl 136s Found explicit loop category alias: c for cell_measurement_refln 136s Target id: model_site 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_type 136s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 136s atomlist = list() 136s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_atom_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 136s 136s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 136s 136s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 136s 136s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 136s 136s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 136s 136s 136s molelist = list() 136s dmin = ciffile['_geom.bond_distance_min'] 136s m = 0 136s n = 0 136s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 136s if m1!=0: 136s continue 136s 136s m = drel_runtime.aug_add(m,1) 136s 136s n = drel_runtime.aug_add(n,1) 136s 136s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 136s 136s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 136s 136s while True: 136s connect = "no" 136s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 136s if m2!=m: 136s continue 136s 136s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 136s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 136s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_space_group_symop.id'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for ns in __loop_range2: 136s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 136s bxyz,tran = Closest( axyz,a2,ciffile) 136s 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 136s 136s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 136s 136s if d>dmin and d %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range1 = range(len(ciffile[__pycitems[0]])) 136s for __pi1 in __loop_range1: 136s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 136s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 136s 136s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_model_site.label'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range2 = range(len(ciffile[__pycitems[0]])) 136s for __pi2 in __loop_range2: 136s if ciffile["_model_site.symop"][__pi2]!='1_555': 136s continue 136s 136s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 136s 136s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 136s 136s label = ciffile["_model_site.label"][__pi2] 136s 136s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 136s print('names in cat = %s' % repr(__pyallitems)) 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('names in cat -> %s' % repr(__pycitems)) 136s if len(__pycitems)==0: 136s __pydummy = ciffile['_space_group_symop.id'] 136s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 136s print('After category creation, names in cat ->' + repr(__pycitems)) 136s 136s __loop_range3 = range(len(ciffile[__pycitems[0]])) 136s for ns in __loop_range3: 136s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 136s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 136s tran = list( StarList([i,j,k])) 136s bxyz = drel_runtime.drel_add(axyz,tran) 136s 136s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 136s 136s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 136s 136s if dradc: 136s continue 136s 136s 136s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 136s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 136s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 136s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 136s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s 136s Target id: _cell.reciprocal_length_b 136s Target id: _refln.sin_theta_over_lambda 136s Found explicit loop category alias: r for refln 136s Target id: _refln.phase_calc 136s Target id: _atom_sites_cartn_transform.vector 136s Target id: _reflns.limit_min 136s Found explicit loop category alias: t for reflns 136s Target id: _cell.reciprocal_angle_alpha 136s Found explicit loop category alias: c for cell 136s Target id: _space_group_symop.seitz_matrix 136s Target id: _geom_contact.distance 136s Found explicit loop category alias: c for geom_contact 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _cell.reciprocal_metric_tensor 136s Found explicit loop category alias: c for cell 136s Target id: geom_torsion 136s Syntax error at position 1410, line 34975 token =, value = 136s Surrounding text: .atom_site_label_1 = m1.label 136s .atom_site_label_2 *= m2.label 136s .atom_site_label_3 = m3.label 136s 136s Syntax error in method for geom_torsion; leaving as is 136s ("", 'SyntaxError()') 136s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 136s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 136s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 136s tok = call_errorfunc(self.errorfunc, errtoken, self) 136s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 136s r = errorfunc(token) 136s ^^^^^^^^^^^^^^^^ 136s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 136s raise SyntaxError 136s None 136s Target id: _exptl_crystal.f_000 136s Target id: _geom_hbond.angle_dha 136s Found explicit loop category alias: a for geom_hbond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _diffrn_reflns.limit_min 136s Found explicit loop category alias: t for diffrn_reflns 136s Target id: _cell.orthogonal_matrix 136s Found explicit loop category alias: c for cell 136s Target id: _atom_sites_cartn_transform.mat_11 136s Target id: _atom_sites_cartn_transform.mat_22 136s Target id: _atom_type.number_in_cell 136s Found explicit loop category alias: t for atom_type 136s Target id: _cell.reciprocal_length_a 136s Target id: _atom_sites_cartn_transform.mat_31 136s Target id: _atom_site.cartn_xyz 136s Found explicit loop category alias: a for atom_site 136s Target id: _atom_type_scat.dispersion 136s Found explicit loop category alias: s for atom_type_scat 136s Target id: _refln.b_meas 136s Target id: _cell.convert_uiso_to_uij 136s Found explicit loop category alias: c for cell 136s Target id: _geom_bond.distance 136s Found explicit loop category alias: b for geom_bond 136s Found category used as item tag: subscribing 136s Set sub_subject to atom_site 136s Target id: _cell.reciprocal_angle_beta 136s Found explicit loop category alias: c for cell 136s Target id: _atom_site_aniso.matrix_u 136s Found explicit loop category alias: a for atom_site_aniso 136s Target id: _refln.form_factor_table 136s Found explicit loop category alias: r for refln 136s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 136s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 136s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 136s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 136s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 136s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 136s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 136s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 136s def AtomType (s,ciffile): 136s m = len( s) 136s n = 1 136s 136s if m>1 and s[1] not in '0123456789': 136s n = 2 136s 136s 136s if m>2 and s[2] in '+-': 136s n = 3 136s 136s 136s if m>3 and s[3] in '+-': 136s n = 4 136s 136s 136s AtomType = s[0:n] 136s 136s 136s return AtomType 136s 136s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 136s def Closest (v,w,ciffile): 136s d = numpy.subtract(v,w) 136s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 136s 136s Closest = list( [drel_runtime.drel_add(v,t),t]) 136s 136s 136s return Closest 136s 136s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 136s def SeitzFromJones (j,ciffile): 136s joneschrs = "123456xyz/,+- " 136s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 136s 136s axis = 0 136s 136s sign = 1 136s 136s inum = 0 136s 136s for i in range(0,numpy.subtract(len( j),1)+1,1): 136s c = j[i] 136s if c not in joneschrs: 136s print( 'illegal char in symmetry xyz') 136s 136s 136s if c==' ': 136s continue 136s 136s 136s if c==',': 136s axis = drel_runtime.aug_add(axis,1) 136s inum = 0 136s 136s sign = 1 136s 136s 136s elif c=='+': 136s sign = drel_runtime.drel_dot(+1,1) 136s 136s elif c=='-': 136s sign = drel_runtime.drel_dot(-1,1) 136s 136s elif c=='x': 136s s[axis,0] = sign 136s 136s elif c=='y': 136s s[axis,1] = sign 136s 136s elif c=='z': 136s s[axis,2] = sign 136s 136s else: 136s if inum==0: 136s m = int( c) 136s 136s if inum==1 and c!='/': 136s print( 'illegal num in symmetry xyz') 136s 136s 136s if inum==2: 136s n = int( c) 136s if n==5: 136s print( 'illegal translation in symmetry xyz') 136s 136s 136s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 136s 136s sign = 1 136s 136s 136s 136s inum = drel_runtime.aug_add(inum,1) 136s 136s 136s 136s 136s 136s SeitzFromJones = s 136s 136s 136s return SeitzFromJones 138s . 138s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 138s def Symop (n,t,ciffile): 138s d = drel_runtime.drel_add(t,5) 138s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 138s 138s 138s return Symop 138s 138s Set sub_subject to space_group_symop 138s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 138s def SymEquiv (c,x,ciffile): 138s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 138s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 138s 138s 138s return SymEquiv 138s 138s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 138s def SymLat (s,ciffile): 138s if s[0]==' ': 138s v = StarList([5,5,5]) 138s 138s else: 138s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 138s 138s SymLat = numpy.subtract(v,5) 138s 138s 138s return SymLat 138s 138s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 138s def SymKey (s,ciffile): 138s if s=='.': 138s n = 1 138s 138s else: 138s n = int( s[0]) 138s 138s SymKey = n 138s 138s 138s return SymKey 138s 138s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 138s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 138s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 138s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 138s Keyed packet: ['O', '0', '15.999', '12'] 138s All recursive calls will set allow_defaults to False 138s Recursion watch: call stack: ['_atom_type_scat.symbol'] 138s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 138s **Tried pullbacks, obtained for atom_type_scat {} 138s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 138s All recursive calls will set allow_defaults to True 138s Recursion watch: call stack: ['_atom_type_scat.symbol'] 138s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 138s **Tried pullbacks, obtained for atom_type_scat {} 138s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 138s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 138s All recursive calls will set allow_defaults to False 138s Recursion watch: call stack: ['_atom_type_scat.symbol'] 138s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 138s **Tried pullbacks, obtained for atom_type_scat {} 138s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 138s CIF_CORE3.0.06 is a DDLm dictionary 138s Import mode All applied to following frames 139s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 139s TEMPL_ATTR1.4.08 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 139s COM_VAL1.4.05 is a DDLm dictionary 139s Import mode All applied to following frames 139s [] 139s Loopable cats:[] 139s Expansion list:{} 139s Expansion cat/obj values: {} 139s Keys for categories{} 139s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 139s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 139s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 139s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 139s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 139s Doing full dictionary initialisation 139s Target id: _refln.f_meas 139s Target id: _space_group_symop.rt 139s Target id: _model_site.adp_matrix_beta 139s Found explicit loop category alias: m for model_site 139s Set sub_subject to atom_site 139s Set sub_subject to space_group_symop 139s Target id: geom_bond 139s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 139s dmin = ciffile['_geom.bond_distance_min'] 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for i in __loop_range1: 139s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for j in __loop_range2: 139s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 139s continue 139s 139s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 139s 139s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 139s continue 139s 139s 139s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 139s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 139s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 139s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 139s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 139s 139s 139s 139s 139s 139s 139s Target id: _refln.f_calc 139s Target id: _refln.f_squared_calc 139s Target id: _refln.f_squared_meas_su 139s Target id: _diffrn_orient_matrix.ubij 139s Found explicit loop category alias: o for diffrn_orient_matrix 139s Target id: _atom_sites_cartn_transform.mat_23 139s Target id: _diffrn_orient_refln.hkl 139s Found explicit loop category alias: a for diffrn_orient_refln 139s Target id: _geom_hbond.distance_dh 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _cell.convert_uij_to_betaij 139s Found explicit loop category alias: c for cell 139s Target id: _atom_sites_fract_transform.vector 139s Found explicit loop category alias: t for atom_sites_fract_transform 139s Target id: _model_site.adp_eigen_system 139s Target id: _atom_site.tensor_beta 139s Found explicit loop category alias: a for atom_site 139s Target id: _display_colour.rgb 139s Found explicit loop category alias: c for display_colour 139s Target id: _atom_type.radius_contact 139s Target id: _refln.hkl 139s Found explicit loop category alias: r for refln 139s Target id: _atom_site.fract_xyz 139s Found explicit loop category alias: a for atom_site 139s Target id: _diffrn_refln.hkl 139s Found explicit loop category alias: a for diffrn_refln 139s Target id: _refine_ls.r_factor_all 139s Target id: _exptl_crystal_face.hkl 139s Found explicit loop category alias: f for exptl_crystal_face 139s Target id: _atom_sites_cartn_transform.mat_21 139s Target id: _cell.vector_a 139s Target id: _space_group_symop.id 139s Target id: _cell.reciprocal_angle_gamma 139s Found explicit loop category alias: c for cell 139s Target id: _refln.f_squared_meas 139s Target id: _refine_ls.f_calc_precision 139s Target id: _atom_site_aniso.matrix_b 139s Found explicit loop category alias: a for atom_site_aniso 139s Target id: _atom_sites_cartn_transform.mat_33 139s Target id: _refln.f_meas_su 139s Target id: _model_site.type_symbol 139s Target id: _geom_angle.value 139s Found explicit loop category alias: a for geom_angle 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _diffrn_reflns.limit_max 139s Found explicit loop category alias: t for diffrn_reflns 139s Target id: _cell.vector_b 139s Target id: _atom_sites_cartn_transform.mat_32 139s Target id: _cell.vector_c 139s Target id: _reflns.limit_max 139s Found explicit loop category alias: t for reflns 139s Target id: _atom_sites_cartn_transform.matrix 139s Target id: _diffrn_standard_refln.hkl 139s Found explicit loop category alias: d for diffrn_standard_refln 139s Target id: _atom_sites_cartn_transform.mat_12 139s Target id: _atom_type_scat.hi_ang_fox_coeffs 139s Found explicit loop category alias: t for atom_type_scat 139s Target id: _refln.a_calc 139s Target id: _model_site.fract_xyz 139s Found explicit loop category alias: m for model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _exptl_crystal.density_diffrn 139s Target id: _cell.reciprocal_vector_b 139s Found explicit loop category alias: c for cell 139s Target id: _refln.a_meas 139s Target id: _cell.reciprocal_length_c 139s Target id: _space_group_symop.r 139s Target id: _diffrn_reflns_transf_matrix.tij 139s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 139s Target id: _atom_site_aniso.type_symbol 139s Target id: _space_group.multiplicity 139s Target id: _model_site.radius_bond 139s Found explicit loop category alias: m for model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s Target id: _cell.reciprocal_vector_a 139s Found explicit loop category alias: c for cell 139s Target id: _space_group.crystal_system 139s Target id: _cell.metric_tensor 139s Found explicit loop category alias: c for cell 139s Target id: _geom_hbond.distance_ha 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _model_site.cartn_xyz 139s Found explicit loop category alias: m for model_site 139s Target id: _space_group_symop.t 139s Target id: _atom_type.key 139s Target id: _cell.volume 139s Found explicit loop category alias: c for cell 139s Target id: _cell.reciprocal_vector_c 139s Found explicit loop category alias: c for cell 139s Target id: _atom_type_scat.dispersion_imag 139s Found explicit loop category alias: q for atom_type_scat 139s Target id: _geom_hbond.distance_da 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _refln.f_complex 139s Found explicit loop category alias: r for refln 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type_scat 139s Target id: _atom_type_scat.dispersion_real 139s Found explicit loop category alias: q for atom_type_scat 139s Target id: _refine_diff.density_max 139s Target id: _atom_sites_cartn_transform.mat_13 139s Target id: _atom_site.type_symbol 139s Target id: _cell.reciprocal_orthogonal_matrix 139s Target id: _atom_sites_fract_transform.matrix 139s Found explicit loop category alias: a for atom_sites_fract_transform 139s Target id: geom_angle 139s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 139s dmin = ciffile['_geom.bond_distance_min'] 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for i in __loop_range1: 139s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for j in __loop_range2: 139s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 139s continue 139s 139s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 139s 139s d1 = numpy.linalg.norm( v1) 139s 139s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 139s continue 139s 139s 139s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 139s 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range3 = range(len(ciffile[__pycitems[0]])) 139s __loop_range3 = [a for a in __loop_range3 if a > j] 139s for k in __loop_range3: 139s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 139s continue 139s 139s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 139s 139s d2 = numpy.linalg.norm( v2) 139s 139s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 139s continue 139s 139s 139s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 139s 139s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 139s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 139s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 139s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 139s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 139s 139s 139s 139s 139s 139s 139s 139s 139s Target id: _refine_diff.density_rms 139s Target id: _cell.atomic_mass 139s Target id: _reflns_shell.d_res_limits 139s Found explicit loop category alias: s for reflns_shell 139s Target id: atom_type 139s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 139s typelist = list() 139s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_atom_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 139s if type not in typelist: 139s typelist = drel_runtime.aug_append(typelist,type) 139s 139s 139s 139s for type in copy(typelist): 139s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 139s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 139s 139s 139s 139s Target id: _refln.intensity_calc 139s Target id: _refine_diff.density_min 139s Target id: _atom_site.site_symmetry_multiplicity 139s Found explicit loop category alias: a for atom_site 139s Target id: _exptl_crystal.colour 139s Target id: _cell_measurement_refln.hkl 139s Found explicit loop category alias: c for cell_measurement_refln 139s Target id: model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 139s atomlist = list() 139s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_atom_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 139s 139s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 139s 139s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 139s 139s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 139s 139s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 139s 139s 139s molelist = list() 139s dmin = ciffile['_geom.bond_distance_min'] 139s m = 0 139s n = 0 139s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 139s if m1!=0: 139s continue 139s 139s m = drel_runtime.aug_add(m,1) 139s 139s n = drel_runtime.aug_add(n,1) 139s 139s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 139s 139s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 139s 139s while True: 139s connect = "no" 139s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 139s if m2!=m: 139s continue 139s 139s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 139s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_space_group_symop.id'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for ns in __loop_range2: 139s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 139s bxyz,tran = Closest( axyz,a2,ciffile) 139s 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 139s 139s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 139s 139s if d>dmin and d %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 139s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 139s 139s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for __pi2 in __loop_range2: 139s if ciffile["_model_site.symop"][__pi2]!='1_555': 139s continue 139s 139s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 139s 139s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 139s 139s label = ciffile["_model_site.label"][__pi2] 139s 139s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_space_group_symop.id'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range3 = range(len(ciffile[__pycitems[0]])) 139s for ns in __loop_range3: 139s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 139s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s tran = list( StarList([i,j,k])) 139s bxyz = drel_runtime.drel_add(axyz,tran) 139s 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 139s 139s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 139s 139s if dradc: 139s continue 139s 139s 139s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 139s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 139s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 139s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 139s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s Target id: _cell.reciprocal_length_b 139s Target id: _refln.sin_theta_over_lambda 139s Found explicit loop category alias: r for refln 139s Target id: _refln.phase_calc 139s Target id: _atom_sites_cartn_transform.vector 139s Target id: _reflns.limit_min 139s Found explicit loop category alias: t for reflns 139s Target id: _cell.reciprocal_angle_alpha 139s Found explicit loop category alias: c for cell 139s Target id: _space_group_symop.seitz_matrix 139s Target id: _geom_contact.distance 139s Found explicit loop category alias: c for geom_contact 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _cell.reciprocal_metric_tensor 139s Found explicit loop category alias: c for cell 139s Target id: geom_torsion 139s Syntax error at position 1410, line 41029 token =, value = 139s Surrounding text: .atom_site_label_1 = m1.label 139s .atom_site_label_2 *= m2.label 139s .atom_site_label_3 = m3.label 139s 139s Syntax error in method for geom_torsion; leaving as is 139s ("", 'SyntaxError()') 139s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 139s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 139s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 139s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 139s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 139s tok = call_errorfunc(self.errorfunc, errtoken, self) 139s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 139s r = errorfunc(token) 139s ^^^^^^^^^^^^^^^^ 139s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 139s raise SyntaxError 139s None 139s Target id: _exptl_crystal.f_000 139s Target id: _geom_hbond.angle_dha 139s Found explicit loop category alias: a for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _diffrn_reflns.limit_min 139s Found explicit loop category alias: t for diffrn_reflns 139s Target id: _cell.orthogonal_matrix 139s Found explicit loop category alias: c for cell 139s Target id: _atom_sites_cartn_transform.mat_11 139s Target id: _atom_sites_cartn_transform.mat_22 139s Target id: _atom_type.number_in_cell 139s Found explicit loop category alias: t for atom_type 139s Target id: _cell.reciprocal_length_a 139s Target id: _atom_sites_cartn_transform.mat_31 139s Target id: _atom_site.cartn_xyz 139s Found explicit loop category alias: a for atom_site 139s Target id: _atom_type_scat.dispersion 139s Found explicit loop category alias: s for atom_type_scat 139s Target id: _refln.b_meas 139s Target id: _cell.convert_uiso_to_uij 139s Found explicit loop category alias: c for cell 139s Target id: _geom_bond.distance 139s Found explicit loop category alias: b for geom_bond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _cell.reciprocal_angle_beta 139s Found explicit loop category alias: c for cell 139s Target id: _atom_site_aniso.matrix_u 139s Found explicit loop category alias: a for atom_site_aniso 139s Target id: _refln.form_factor_table 139s Found explicit loop category alias: r for refln 139s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 139s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 139s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 139s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 139s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 139s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 139s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 139s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 139s def AtomType (s,ciffile): 139s m = len( s) 139s n = 1 139s 139s if m>1 and s[1] not in '0123456789': 139s n = 2 139s 139s 139s if m>2 and s[2] in '+-': 139s n = 3 139s 139s 139s if m>3 and s[3] in '+-': 139s n = 4 139s 139s 139s AtomType = s[0:n] 139s 139s 139s return AtomType 139s 139s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 139s def Closest (v,w,ciffile): 139s d = numpy.subtract(v,w) 139s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 139s 139s Closest = list( [drel_runtime.drel_add(v,t),t]) 139s 139s 139s return Closest 139s 139s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 139s def SeitzFromJones (j,ciffile): 139s joneschrs = "123456xyz/,+- " 139s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 139s 139s axis = 0 139s 139s sign = 1 139s 139s inum = 0 139s 139s for i in range(0,numpy.subtract(len( j),1)+1,1): 139s c = j[i] 139s if c not in joneschrs: 139s print( 'illegal char in symmetry xyz') 139s 139s 139s if c==' ': 139s continue 139s 139s 139s if c==',': 139s axis = drel_runtime.aug_add(axis,1) 139s inum = 0 139s 139s sign = 1 139s 139s 139s elif c=='+': 139s sign = drel_runtime.drel_dot(+1,1) 139s 139s elif c=='-': 139s sign = drel_runtime.drel_dot(-1,1) 139s 139s elif c=='x': 139s s[axis,0] = sign 139s 139s elif c=='y': 139s s[axis,1] = sign 139s 139s elif c=='z': 139s s[axis,2] = sign 139s 139s else: 139s if inum==0: 139s m = int( c) 139s 139s if inum==1 and c!='/': 139s print( 'illegal num in symmetry xyz') 139s 139s 139s if inum==2: 139s n = int( c) 139s if n==5: 139s print( 'illegal translation in symmetry xyz') 139s 139s 139s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 139s 139s sign = 1 139s 139s 139s 139s inum = drel_runtime.aug_add(inum,1) 139s 139s 139s 139s 139s 139s SeitzFromJones = s 139s 139s 139s return SeitzFromJones 140s 140s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 140s def Symop (n,t,ciffile): 140s d = drel_runtime.drel_add(t,5) 140s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 140s 140s 140s return Symop 140s 140s Set sub_subject to space_group_symop 140s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 140s def SymEquiv (c,x,ciffile): 140s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 140s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 140s 140s 140s return SymEquiv 140s 140s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 140s def SymLat (s,ciffile): 140s if s[0]==' ': 140s v = StarList([5,5,5]) 140s 140s else: 140s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 140s 140s SymLat = numpy.subtract(v,5) 140s 140s 140s return SymLat 140s 140s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 140s def SymKey (s,ciffile): 140s if s=='.': 140s n = 1 140s 140s else: 140s n = int( s[0]) 140s 140s SymKey = n 140s 140s 140s return SymKey 140s 140s All recursive calls will set allow_defaults to False 140s Recursion watch: call stack: ['_refln.F_calc'] 140s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 140s Executing function for _refln.f_calc: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 140s Aliases for _refln.f_complex: [] 140s Executing function for _refln.f_complex: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 140s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 140s Executing function for _refln.hkl: 140s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 140s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 140s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 140s Function passed variables 0 0 3 140s Function passed variables 0 1 1 140s Function passed variables 1 1 1 140s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 140s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 140s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 140s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 140s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 140s Executing function for _refln.form_factor_table: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 140s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 140s Executing function for _refln.sin_theta_over_lambda: 140s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 140s Function passed variables array([0, 0, 3]) 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 140s Aliases for _cell.reciprocal_metric_tensor: [] 140s Executing function for _cell.reciprocal_metric_tensor: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 140s Aliases for _cell.reciprocal_vector_a: [] 140s Executing function for _cell.reciprocal_vector_a: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 140s Aliases for _cell.vector_b: [] 140s Executing function for _cell.vector_b: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 140s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 140s Executing function for _cell.orthogonal_matrix: 140s _cell.length_a: is_value False provide_value True value '11.520(12)' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply 11.52 and 0.9998942911478927 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 140s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 140s Executing function for _cell.reciprocal_angle_gamma: 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply 6.123233995736766e-17 and -0.014539825647274367 140s _cell.angle_gamma: is_value False provide_value True value '90.00000' 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply 1.0 and 0.9998942911478927 140s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 140s Multiply 11.518782234023725 and 1.0 140s _cell.length_a: is_value False provide_value True value '11.520(12)' 140s Multiply -1 and 11.52 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply -11.52 and 0.9998942911478927 140s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 140s Multiply -11.518782234023725 and -1.6081226496766364e-16 140s _cell.length_b: is_value False provide_value True value '11.210(11)' 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s Multiply 11.21 and 1.0 140s _cell.length_a: is_value False provide_value True value '11.520(12)' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s Multiply 11.52 and -0.014539825647274367 140s _cell.length_b: is_value False provide_value True value '11.210(11)' 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s Multiply 11.21 and 6.123233995736766e-17 140s _cell.length_c: is_value False provide_value True value '4.920(5)' 140s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 140s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 140s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 140s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 140s Executing function for _cell.vector_c: 140s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 140s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 140s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 140s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 140s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 140s _cell.volume: is_value False provide_value True value '635.3' 140s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 140s Aliases for _cell.reciprocal_vector_b: [] 140s Executing function for _cell.reciprocal_vector_b: 140s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 140s Aliases for _cell.vector_a: [] 140s Executing function for _cell.vector_a: 140s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 140s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 140s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 140s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 140s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 140s _cell.volume: is_value False provide_value True value '635.3' 140s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 140s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 140s Aliases for _cell.reciprocal_vector_c: [] 140s Executing function for _cell.reciprocal_vector_c: 140s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 140s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 140s _cell.volume: is_value False provide_value True value '635.3' 140s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 140s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 140s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 140s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 140s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 140s Function passed variables array([0, 1, 1]) 140s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 140s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 140s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 140s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 140s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 140s Function passed variables array([1, 1, 1]) 140s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 140s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 140s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 140s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 140s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 140s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h'] 140s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 140s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 140s Function passed variables 0.3049091767668818 140s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 140s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 140s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 140s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 140s Derivation of _diffrn_radiation.probe failed, None returned 140s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 140s Derivation of _refln.form_factor_table failed, None returned 140s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 140s Derivation of _refln.f_complex failed, None returned 140s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 140s All recursive calls will set allow_defaults to True 140s Recursion watch: call stack: ['_refln.F_calc'] 140s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 140s Executing function for _refln.f_calc: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 140s Aliases for _refln.f_complex: [] 140s Executing function for _refln.f_complex: 140s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 140s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 140s Executing function for _refln.form_factor_table: 140s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 140s Function passed variables 0.3049091767668818 140s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 140s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 140s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 140s Set _diffrn_radiation.probe to derived value 'x-ray' 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 140s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 140s Executing function for _atom_type_scat.cromer_mann_coeffs: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 140s Aliases for _atom_type_scat.cromer_mann_c: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 140s Aliases for _atom_type_scat.cromer_mann_a1: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 140s Aliases for _atom_type_scat.cromer_mann_b1: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 140s Aliases for _atom_type_scat.cromer_mann_a2: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 140s Aliases for _atom_type_scat.cromer_mann_b2: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 140s Aliases for _atom_type_scat.cromer_mann_a3: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 140s Aliases for _atom_type_scat.cromer_mann_b3: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 140s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 140s Aliases for _atom_type_scat.cromer_mann_a4: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 140s Turning [0.3239, 0.5687, 3.14236] into string 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 140s Aliases for _atom_type_scat.cromer_mann_b4: [] 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 140s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 140s Turning [0.3239, 0.5687, 3.14236] into string 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 140s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 140s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 140s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 140s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 140s Turning [0.3239, 0.5687, 3.14236] into string 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 140s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 13.2771 140s Multiply -13.2771 and 0.3049091767668818 140s Multiply -4.048309630851566 and 0.3049091767668818 140s Multiply 3.0485 and 0.2910189898159272 140s Multiply -1 and 5.7011 140s Multiply -5.7011 and 0.3049091767668818 140s Multiply -1.7383177076656697 and 0.3049091767668818 140s Multiply 2.2868 and 0.5885878879015392 140s Multiply -1 and 0.3239 140s Multiply -0.3239 and 0.3049091767668818 140s Multiply -0.09876008235479301 and 0.3049091767668818 140s Multiply 1.5463 and 0.9703360197013864 140s Multiply -1 and 32.9089 140s Multiply -32.9089 and 0.3049091767668818 140s Multiply -10.034225607303636 and 0.3049091767668818 140s Multiply 0.867 and 0.04690985632547547 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 20.8439 140s Multiply -20.8439 and 0.3049091767668818 140s Multiply -6.355496389611208 and 0.3049091767668818 140s Multiply 2.31 and 0.14401336487207397 140s Multiply -1 and 10.2075 140s Multiply -10.2075 and 0.3049091767668818 140s Multiply -3.1123604218479457 and 0.3049091767668818 140s Multiply 1.02 and 0.3871328922666994 140s Multiply -1 and 0.5687 140s Multiply -0.5687 and 0.3049091767668818 140s Multiply -0.17340184882732568 and 0.3049091767668818 140s Multiply 1.5886 and 0.9485015883890924 140s Multiply -1 and 51.6512 140s Multiply -51.6512 and 0.3049091767668818 140s Multiply -15.748924871021565 and 0.3049091767668818 140s Multiply 0.865 and 0.008213372031351644 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 10.5109 140s Multiply -10.5109 and 0.3049091767668818 140s Multiply -3.204869866079018 and 0.3049091767668818 140s Multiply 0.493002 and 0.3763656132000126 140s Multiply -1 and 26.1257 140s Multiply -26.1257 and 0.3049091767668818 140s Multiply -7.965965679458523 and 0.3049091767668818 140s Multiply 0.322912 and 0.08813407561264751 140s Multiply -1 and 3.14236 140s Multiply -3.14236 and 0.3049091767668818 140s Multiply -0.9581344007051786 and 0.3049091767668818 140s Multiply 0.140191 and 0.746661030437359 140s Multiply -1 and 57.7997 140s Multiply -57.7997 and 0.3049091767668818 140s Multiply -17.62365894437274 and 0.3049091767668818 140s Multiply 0.04081 and 0.004637335421289799 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Function passed variables 0.11099266814183356 140s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 140s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass'] 140s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 13.2771 140s Multiply -13.2771 and 0.11099266814183356 140s Multiply -1.4736607541859386 and 0.11099266814183356 140s Multiply 3.0485 and 0.8491108472655889 140s Multiply -1 and 5.7011 140s Multiply -5.7011 and 0.11099266814183356 140s Multiply -0.6327803003434074 and 0.11099266814183356 140s Multiply 2.2868 and 0.9321756896230838 140s Multiply -1 and 0.3239 140s Multiply -0.3239 and 0.11099266814183356 140s Multiply -0.035950525211139894 and 0.11099266814183356 140s Multiply 1.5463 and 0.9960177057338953 140s Multiply -1 and 32.9089 140s Multiply -32.9089 and 0.11099266814183356 140s Multiply -3.652646616612787 and 0.11099266814183356 140s Multiply 0.867 and 0.6666987436723895 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 20.8439 140s Multiply -20.8439 and 0.11099266814183356 140s Multiply -2.3135200754815646 and 0.11099266814183356 140s Multiply 2.31 and 0.7735354603668174 140s Multiply -1 and 10.2075 140s Multiply -10.2075 and 0.11099266814183356 140s Multiply -1.132957660057766 and 0.11099266814183356 140s Multiply 1.02 and 0.8818352837078964 140s Multiply -1 and 0.5687 140s Multiply -0.5687 and 0.11099266814183356 140s Multiply -0.06312153037226075 and 0.11099266814183356 140s Multiply 1.5886 and 0.9930184579202513 140s Multiply -1 and 51.6512 140s Multiply -51.6512 and 0.11099266814183356 140s Multiply -5.732904500727474 and 0.11099266814183356 140s Multiply 0.865 and 0.5292415332474728 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 10.5109 140s Multiply -10.5109 and 0.11099266814183356 140s Multiply -1.1666328355719984 and 0.11099266814183356 140s Multiply 0.493002 and 0.8785454022227172 140s Multiply -1 and 26.1257 140s Multiply -26.1257 and 0.11099266814183356 140s Multiply -2.899761150073101 and 0.11099266814183356 140s Multiply 0.322912 and 0.7248052890535748 140s Multiply -1 and 3.14236 140s Multiply -3.14236 and 0.11099266814183356 140s Multiply -0.3487789206621721 and 0.11099266814183356 140s Multiply 0.140191 and 0.9620278265607721 140s Multiply -1 and 57.7997 140s Multiply -57.7997 and 0.11099266814183356 140s Multiply -6.415342920797538 and 0.11099266814183356 140s Multiply 0.04081 and 0.49063440175116685 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Function passed variables 0.11971570659257973 140s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 140s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass'] 140s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 13.2771 140s Multiply -13.2771 and 0.11971570659257973 140s Multiply -1.5894774080003404 and 0.11971570659257973 140s Multiply 3.0485 and 0.8267231443789187 140s Multiply -1 and 5.7011 140s Multiply -5.7011 and 0.11971570659257973 140s Multiply -0.6825112148549564 and 0.11971570659257973 140s Multiply 2.2868 and 0.9215416430914565 140s Multiply -1 and 0.3239 140s Multiply -0.3239 and 0.11971570659257973 140s Multiply -0.038775917365336574 and 0.11971570659257973 140s Multiply 1.5463 and 0.9953686714839597 140s Multiply -1 and 32.9089 140s Multiply -32.9089 and 0.11971570659257973 140s Multiply -3.9397122166845473 and 0.11971570659257973 140s Multiply 0.867 and 0.6239747152965283 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 20.8439 140s Multiply -20.8439 and 0.11971570659257973 140s Multiply -2.495342216645073 and 0.11971570659257973 140s Multiply 2.31 and 0.7417584286682923 140s Multiply -1 and 10.2075 140s Multiply -10.2075 and 0.11971570659257973 140s Multiply -1.2219980750437576 and 0.11971570659257973 140s Multiply 1.02 and 0.8639050923674326 140s Multiply -1 and 0.5687 140s Multiply -0.5687 and 0.11971570659257973 140s Multiply -0.06808232233920009 and 0.11971570659257973 140s Multiply 1.5886 and 0.9918826021322389 140s Multiply -1 and 51.6512 140s Multiply -51.6512 and 0.11971570659257973 140s Multiply -6.183459904354654 and 0.11971570659257973 140s Multiply 0.865 and 0.4769911834315143 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Multiply -1 and 10.5109 140s Multiply -10.5109 and 0.11971570659257973 140s Multiply -1.258319820423946 and 0.11971570659257973 140s Multiply 0.493002 and 0.8601567435315477 140s Multiply -1 and 26.1257 140s Multiply -26.1257 and 0.11971570659257973 140s Multiply -3.12765663572576 and 0.11971570659257973 140s Multiply 0.322912 and 0.6876814038335245 140s Multiply -1 and 3.14236 140s Multiply -3.14236 and 0.11971570659257973 140s Multiply -0.3761898477682588 and 0.11971570659257973 140s Multiply 0.140191 and 0.9559632257698577 140s Multiply -1 and 57.7997 140s Multiply -57.7997 and 0.11971570659257973 140s Multiply -6.919531926339131 and 0.11971570659257973 140s Multiply 0.04081 and 0.43675772011205416 140s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s Adding _refln.form_factor_table, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda'] 140s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 140s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 140s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 140s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy'] 140s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 140s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 140s Executing function for _atom_site.site_symmetry_multiplicity: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 140s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 140s Executing function for _atom_site.fract_xyz: 140s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 140s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 140s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 140s Function passed variables 0.5505 0.6374 0.1605 140s Function passed variables 0.4009 0.5162 0.229 140s Function passed variables 0.2501 0.5707 0.6014 140s Function passed variables 0.417 0.693 0.4954 140s Function passed variables 0.3145 0.6704 0.6425 140s Function passed variables 0.2789 0.7488 0.8378 140s Function passed variables 0.3417 0.8529 0.8859 140s Function passed variables 0.4445 0.8778 0.7425 140s Function passed variables 0.4797 0.7975 0.5487 140s Function passed variables 0.4549 0.6092 0.2873 140s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 140s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 140s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Function passed variables [0.5505, 0.6374, 0.1605] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.operation_xyz'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 140s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 140s Aliases for _space_group_symop.r: [] 140s Executing function for _space_group_symop.r: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 140s Aliases for _space_group_symop.seitz_matrix: [] 140s Executing function for _space_group_symop.seitz_matrix: 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 140s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 140s Function passed variables '+x,+y,+z' 140s Multiply 1 and 1 140s Multiply 1 and 1 140s Multiply 1 and 1 140s Function passed variables '1/2-x,1/2+y,-z' 140s Multiply 1 and 1 140s Multiply -1 and 1 140s Multiply 1 and 1 140s Multiply 1 and 1 140s Multiply -1 and 1 140s Function passed variables '-x,-y,-z' 140s Multiply -1 and 1 140s Multiply -1 and 1 140s Multiply -1 and 1 140s Function passed variables '1/2+x,1/2-y,+z' 140s Multiply 1 and 1 140s Multiply 1 and 1 140s Multiply 1 and 1 140s Multiply -1 and 1 140s Multiply 1 and 1 140s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 140s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 140s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 140s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 140s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 140s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 140s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 140s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 140s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 140s Aliases for _space_group_symop.t: [] 140s Executing function for _space_group_symop.t: 140s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 140s Function passed variables array([[1., 0., 0., 0.], 140s [0., 1., 0., 0.], 140s [0., 0., 1., 0.], 140s [0., 0., 0., 1.]]) 140s Function passed variables array([[-1. , 0. , 0. , 0.5], 140s [ 0. , 1. , 0. , 0.5], 140s [ 0. , 0. , -1. , 0. ], 140s [ 0. , 0. , 0. , 1. ]]) 140s Function passed variables array([[-1., 0., 0., 0.], 140s [ 0., -1., 0., 0.], 140s [ 0., 0., -1., 0.], 140s [ 0., 0., 0., 1.]]) 140s Function passed variables array([[ 1. , 0. , 0. , 0.5], 140s [ 0. , -1. , 0. , 0.5], 140s [ 0. , 0. , 1. , 0. ], 140s [ 0. , 0. , 0. , 1. ]]) 140s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 140s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 140s Aliases for _space_group.multiplicity: [] 140s Executing function for _space_group.multiplicity: 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Set _space_group.multiplicity to derived value 4 140s Function passed variables [0.4009, 0.5162, 0.229] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.2501, 0.5707, 0.6014] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.417, 0.693, 0.4954] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.3145, 0.6704, 0.6425] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.2789, 0.7488, 0.8378] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.3417, 0.8529, 0.8859] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.4445, 0.8778, 0.7425] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.4797, 0.7975, 0.5487] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables [0.4549, 0.6092, 0.2873] 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 140s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 140s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 140s Executing function for _atom_site.type_symbol: 140s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s Function passed variables 'o1' 140s Function passed variables 'o2' 140s Function passed variables 'o3' 140s Function passed variables 'c1' 140s Function passed variables 'c2' 140s Function passed variables 'c3' 140s Function passed variables 'c4' 140s Function passed variables 'c5' 140s Function passed variables 'c6' 140s Function passed variables 'c7' 140s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv'] 140s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 140s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 140s Executing function for _atom_type_scat.dispersion: 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s Function passed variables 0.047 0.032 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 140s Aliases for _reflns.apply_dispersion_to_fcalc: [] 140s **Tried pullbacks, obtained for reflns {} 140s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 140s Function passed variables 0.017 0.009 140s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 140s Function passed variables 0.0 0.0 140s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 140s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 140s Turning [0.3239, 0.5687, 3.14236] into string 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (4.072055605205534+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 140s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 140s Executing function for _atom_site.tensor_beta: 140s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 140s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 140s Function passed variables 'o1' 'uani' 0.035 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 140s Aliases for _atom_site_aniso.matrix_u: [] 140s Executing function for _atom_site_aniso.matrix_u: 140s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 140s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 140s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 140s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 140s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 140s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 140s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 140s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 140s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 140s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 140s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 140s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 140s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 140s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 140s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 140s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 140s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12'] 140s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 140s Aliases for _cell.convert_uij_to_betaij: [] 140s Executing function for _cell.convert_uij_to_betaij: 140s Multiply 1.4142 and 3.141592653589793 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 140s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 140s Executing function for _cell.reciprocal_length_a: 140s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 140s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 140s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 140s Executing function for _cell.reciprocal_length_b: 140s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 140s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 140s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 140s Executing function for _cell.reciprocal_length_c: 140s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 140s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 140s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 140s [0. , 0.08920574, 0. ], 140s [0. , 0. , 0.20327278]]) 140s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Multiply matrix([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 140s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 140s [-0.00317061, 0.01307879, -0.00277429], 140s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'o2' 'uiso' 0.033 None 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 140s Aliases for _cell.convert_uiso_to_uij: [] 140s Executing function for _cell.convert_uiso_to_uij: 140s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 140s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 140s Executing function for _cell.reciprocal_angle_beta: 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s _cell.angle_gamma: is_value False provide_value True value '90.00000' 140s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s _cell.angle_gamma: is_value False provide_value True value '90.00000' 140s Multiply 1.0 and 1.0 140s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 140s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 140s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 140s Executing function for _cell.reciprocal_angle_alpha: 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s _cell.angle_gamma: is_value False provide_value True value '90.00000' 140s Multiply -0.014539825647274367 and 6.123233995736766e-17 140s _cell.angle_alpha: is_value False provide_value True value '90.00000' 140s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 140s _cell.angle_gamma: is_value False provide_value True value '90.00000' 140s Multiply 0.9998942911478927 and 1.0 140s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 140s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 140s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 140s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 140s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 140s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 140s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 140s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 140s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 140s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'o3' 'uani' 0.043 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 140s [-0.003, 0.033, -0.007], 140s [ 0.018, -0.007, 0.064]]) 140s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 140s [-0.00118898, 0.01307879, -0.00277429], 140s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c1' 'uani' 0.029 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 140s [ 0. , 0.036, -0.004], 140s [ 0.005, -0.004, 0.023]]) 140s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 140s [ 0. , 0.01426777, -0.00158531], 140s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c2' 'uani' 0.031 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 140s [ 0.003, 0.032, -0.007], 140s [ 0.003, -0.007, 0.035]]) 140s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 140s [ 0.00118898, 0.01268246, -0.00277429], 140s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c3' 'uani' 0.04 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 140s [ 0.011, 0.041, -0.01 ], 140s [ 0.003, -0.01 , 0.035]]) 140s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 140s [ 0.0043596 , 0.0162494 , -0.00396327], 140s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c4' 'uani' 0.045 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 140s [ 0.014, 0.034, -0.01 ], 140s [-0.006, -0.01 , 0.045]]) 140s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 140s [ 0.00554858, 0.01347511, -0.00396327], 140s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c5' 'uani' 0.045 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 140s [ 0.011, 0.042, -0.01 ], 140s [-0.002, -0.01 , 0.035]]) 140s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 140s [ 0.0043596 , 0.01664573, -0.00396327], 140s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c6' 'uani' 0.038 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 140s [ 0.003, 0.026, -0.005], 140s [-0.002, -0.005, 0.044]]) 140s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 140s [ 0.00118898, 0.0103045 , -0.00198163], 140s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Function passed variables 'c7' 'uani' 0.029 None 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 140s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 140s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 140s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 140s Multiply array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 140s [ 0.005, 0.028, -0.002], 140s [ 0.006, -0.002, 0.031]]) 140s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 140s [ 0.00198163, 0.01109715, -0.00079265], 140s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 140s [0. , 0.39632687, 0. ], 140s [0. , 0. , 0.90310853]]) 140s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv'] 140s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 140s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 140s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 140s Aliases for _space_group_symop.rt: [] 140s Executing function for _space_group_symop.rt: 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Function passed variables array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Function passed variables array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Function passed variables array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Function passed variables array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 140s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 140s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 140s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 140s Multiply 6.283185307179586 and 0.48150000000000004 140s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 140s Multiply 6.283185307179586 and -0.48150000000000004 140s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 140s Multiply 6.283185307179586 and -0.48150000000000004 140s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 140s Multiply 6.283185307179586 and 0.48150000000000004 140s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (4.072055605205534+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 140s Multiply 6.283185307179586 and 0.687 140s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 140s Multiply 6.283185307179586 and -0.687 140s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 140s Multiply 6.283185307179586 and -0.687 140s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 140s Multiply 6.283185307179586 and 0.687 140s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (4.072055605205534+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.625134479785285 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 140s Multiply 6.283185307179586 and 1.8042000000000002 140s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.625134479785285 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 140s Multiply 6.283185307179586 and -1.8042000000000002 140s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.625134479785285 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 140s Multiply 6.283185307179586 and -1.8042000000000002 140s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 140s Multiply (16.288222420822137+0.128j) and 0.625134479785285 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 140s Multiply 6.283185307179586 and 1.8042000000000002 140s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 140s Multiply 6.283185307179586 and 1.4862 140s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 140s Multiply 6.283185307179586 and -1.4862 140s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 140s Multiply 6.283185307179586 and -1.4862 140s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 140s Multiply 6.283185307179586 and 1.4862 140s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 140s Multiply 6.283185307179586 and 1.9274999999999998 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 140s Multiply 6.283185307179586 and -1.9274999999999998 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 140s Multiply 6.283185307179586 and -1.9274999999999998 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 140s Multiply 6.283185307179586 and 1.9274999999999998 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 140s Multiply 6.283185307179586 and 2.5134 140s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 140s Multiply 6.283185307179586 and -2.5134 140s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 140s Multiply 6.283185307179586 and -2.5134 140s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 140s Multiply 6.283185307179586 and 2.5134 140s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 140s Multiply 6.283185307179586 and 2.6577 140s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 140s Multiply 6.283185307179586 and -2.6577 140s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 140s Multiply 6.283185307179586 and -2.6577 140s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 140s Multiply 6.283185307179586 and 2.6577 140s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 140s Multiply 6.283185307179586 and 2.2275 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 140s Multiply 6.283185307179586 and -2.2275 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 140s Multiply 6.283185307179586 and -2.2275 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 140s Multiply 6.283185307179586 and 2.2275 140s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 140s Multiply 6.283185307179586 and 1.6461 140s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 140s Multiply 6.283185307179586 and -1.6461 140s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 140s Multiply 6.283185307179586 and -1.6461 140s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 140s Multiply 6.283185307179586 and 1.6461 140s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (2.4740406130885555+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 140s Multiply 6.283185307179586 and 0.8619 140s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 140s Multiply 6.283185307179586 and -0.8619 140s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 140s Multiply 6.283185307179586 and -0.8619 140s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 140s Multiply -1 and array([0, 0, 3]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 140s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 140s Multiply 6.283185307179586 and 0.8619 140s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 140s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.136183774059499+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 140s Multiply 6.283185307179586 and 0.7978999999999999 140s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 140s Multiply 6.283185307179586 and 0.9769 140s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 140s Multiply 6.283185307179586 and -0.7978999999999999 140s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 140s Multiply 6.283185307179586 and 0.023100000000000037 140s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.136183774059499+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 140s Multiply 6.283185307179586 and 0.7452 140s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 140s Multiply 6.283185307179586 and 0.7872 140s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 140s Multiply 6.283185307179586 and -0.7452 140s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 140s Multiply 6.283185307179586 and 0.21280000000000002 140s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.136183774059499+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 140s Multiply 6.283185307179586 and 1.1721 140s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 140s Multiply 6.283185307179586 and 0.46929999999999994 140s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 140s Multiply 6.283185307179586 and -1.1721 140s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 140s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 140s Multiply 6.283185307179586 and 0.5307000000000001 140s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 140s Multiply 6.283185307179586 and 1.1884 140s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 140s Multiply 6.283185307179586 and 0.6976 140s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 140s Multiply 6.283185307179586 and -1.1884 140s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 140s Multiply 6.283185307179586 and 0.30240000000000006 140s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 140s Multiply 6.283185307179586 and 1.3129 140s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 140s Multiply 6.283185307179586 and 0.5278999999999999 140s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 140s Multiply 6.283185307179586 and -1.3129 140s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 140s Multiply 6.283185307179586 and 0.47209999999999996 140s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 140s Multiply 6.283185307179586 and 1.5866 140s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.958730971732089 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 140s Multiply 6.283185307179586 and 0.41100000000000014 140s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 140s Multiply 6.283185307179586 and -1.5866 140s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.958730971732089 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 140s Multiply 6.283185307179586 and 0.589 140s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 140s Multiply 6.283185307179586 and 1.7388 140s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 140s Multiply 6.283185307179586 and 0.46699999999999997 140s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 140s Multiply 6.283185307179586 and -1.7388 140s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 140s Multiply 6.283185307179586 and 0.533 140s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.972403145927135 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 140s Multiply 6.283185307179586 and 1.6203 140s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 140s Multiply 6.283185307179586 and 0.6353000000000001 140s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.972403145927135 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 140s Multiply 6.283185307179586 and -1.6203 140s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 140s Multiply 6.283185307179586 and 0.3647 140s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 140s Multiply 6.283185307179586 and 1.3462 140s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 140s Multiply 6.283185307179586 and 0.7487999999999999 140s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 140s Multiply 6.283185307179586 and -1.3462 140s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 140s Multiply 6.283185307179586 and 0.2512 140s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.954241951340578+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 140s Multiply 6.283185307179586 and 0.8965 140s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 140s Multiply 6.283185307179586 and 0.8219 140s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 140s Multiply 6.283185307179586 and -0.8965 140s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 140s Multiply -1 and array([0, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 140s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 140s Multiply 6.283185307179586 and 0.17810000000000004 140s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 140s _space_group.multiplicity: is_value True provide_value True value 4 140s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 140s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 140s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 140s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.0055715899384134+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 140s Multiply 6.283185307179586 and 1.3484 140s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 140s Multiply 6.283185307179586 and 0.9264 140s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 140s Multiply 6.283185307179586 and -1.3484 140s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 140s [-0.00122291, 0.00518347, -0.00250548], 140s [ 0.00592163, -0.00250548, 0.03507102]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 140s Multiply 6.283185307179586 and 1.0736 140s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.0055715899384134+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 140s Multiply 6.283185307179586 and 1.1461000000000001 140s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 140s Multiply 6.283185307179586 and 0.8863 140s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 140s Multiply 6.283185307179586 and -1.1461000000000001 140s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 140s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 140s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 140s Multiply 6.283185307179586 and 1.1137000000000001 140s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 140s Multiply 4.0 and (7.0055715899384134+0.032j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 140s Multiply 6.283185307179586 and 1.4222000000000001 140s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 140s Multiply 6.283185307179586 and 0.7192 140s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 140s Multiply 6.283185307179586 and -1.4222000000000001 140s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 140s [-0.00045859, 0.00518347, -0.00250548], 140s [ 0.00626996, -0.00250548, 0.05219872]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 140s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 140s Multiply 6.283185307179586 and 1.2808000000000002 140s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 140s Multiply 6.283185307179586 and 1.6054 140s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.965677067624235 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 140s Multiply 6.283185307179586 and 0.7806 140s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 140s Multiply 6.283185307179586 and -1.6054 140s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 140s [ 0. , 0.0056547 , -0.0014317 ], 140s [ 0.00174166, -0.0014317 , 0.01875892]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.965677067624235 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 140s Multiply 6.283185307179586 and 1.2194 140s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 140s Multiply 6.283185307179586 and 1.6274 140s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 140s Multiply 6.283185307179586 and 0.7133999999999999 140s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 140s Multiply 6.283185307179586 and -1.6274 140s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 140s [ 0.00045859, 0.0050264 , -0.00250548], 140s [ 0.00104499, -0.00250548, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 140s Multiply 6.283185307179586 and 1.2866 140s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 140s Multiply 6.283185307179586 and 1.8655 140s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 140s Multiply 6.283185307179586 and 0.6321000000000002 140s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 140s Multiply 6.283185307179586 and -1.8655 140s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 140s [ 0.00168151, 0.00644007, -0.00357926], 140s [ 0.00104499, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 140s Multiply 6.283185307179586 and 1.3679 140s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 140s Multiply 6.283185307179586 and 2.0805 140s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 140s Multiply 6.283185307179586 and 0.6253000000000001 140s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 140s Multiply 6.283185307179586 and -2.0805 140s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 140s [ 0.0021401 , 0.00534055, -0.00357926], 140s [-0.00208999, -0.00357926, 0.03670223]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 140s Multiply 6.283185307179586 and 1.3747 140s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 140s Multiply 6.283185307179586 and 2.0648 140s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 140s Multiply 6.283185307179586 and 0.6908 140s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 140s Multiply 6.283185307179586 and -2.0648 140s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 140s [ 0.00168151, 0.00659715, -0.00357926], 140s [-0.00069666, -0.00357926, 0.02854618]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 140s Multiply 6.283185307179586 and 1.3092000000000001 140s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 140s Multiply 6.283185307179586 and 1.8259 140s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 140s Multiply 6.283185307179586 and 0.7690999999999999 140s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 140s Multiply 6.283185307179586 and -1.8259 140s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 140s [ 0.00045859, 0.00408395, -0.00178963], 140s [-0.00069666, -0.00178963, 0.03588662]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 140s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 140s Multiply 6.283185307179586 and 1.2309 140s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 140s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 140s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 140s Multiply 4.0 and 1.0 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 140s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 140s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 140s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 140s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 140s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 140s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 140s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 140s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 140s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 140s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 140s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 140s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 140s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 140s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 140s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 140s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 140s Multiply 4.0 and (4.815547239854071+0.009j) 140s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 140s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 140s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) 140s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[1., 0., 0.], 140s [0., 1., 0.], 140s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 140s Multiply 6.283185307179586 and 1.3514 140s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., 1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 140s Multiply 6.283185307179586 and 0.8669999999999999 140s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 140s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 140s [ 0.00076432, 0.0043981 , -0.00071585], 140s [ 0.00208999, -0.00071585, 0.02528376]]) 140s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) 140s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 140s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 140s Multiply array([[-1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 140s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 140s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 140s Multiply 6.283185307179586 and -1.3514 140s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 140s Multiply -1 and array([1, 1, 1]) 140s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 140s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 140s [ 0., -1., 0.], 140s [ 0., 0., 1.]]) 142s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]]. 142s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 142s [ 0.00076432, 0.0043981 , -0.00071585], 142s [ 0.00208999, -0.00071585, 0.02528376]]) 142s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 142s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 142s [ 0., -1., 0.], 142s [ 0., 0., 1.]]) 142s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 142s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 142s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 142s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 142s Multiply array([[ 1., 0., 0.], 142s [ 0., -1., 0.], 142s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 142s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 142s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 142s Multiply 6.283185307179586 and 1.133 142s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 142s _space_group.multiplicity: is_value True provide_value True value 4 142s Adding _refln.f_complex, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'] 142s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 142s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 142s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 142s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 142s Function passed variables (-24.483011935688957-0.14531513873147306j) 142s Function passed variables (-32.10013070476692-0.022105624142555236j) 142s Function passed variables (6.968572973478574+0.03567944175180271j) 142s Adding _refln.f_calc, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'] 142s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 142s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 142s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 142s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 142s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 142s CIF_CORE3.0.06 is a DDLm dictionary 142s Import mode All applied to following frames 143s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 143s TEMPL_ATTR1.4.08 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 143s COM_VAL1.4.05 is a DDLm dictionary 143s Import mode All applied to following frames 143s [] 143s Loopable cats:[] 143s Expansion list:{} 143s Expansion cat/obj values: {} 143s Keys for categories{} 143s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 143s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 143s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 143s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 143s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 143s Doing full dictionary initialisation 143s Target id: _refln.f_meas 143s Target id: _space_group_symop.rt 143s Target id: _model_site.adp_matrix_beta 143s Found explicit loop category alias: m for model_site 143s Set sub_subject to atom_site 143s Set sub_subject to space_group_symop 143s Target id: geom_bond 143s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 143s dmin = ciffile['_geom.bond_distance_min'] 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for i in __loop_range1: 143s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for j in __loop_range2: 143s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 143s continue 143s 143s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 143s 143s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 143s continue 143s 143s 143s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 143s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 143s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 143s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 143s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 143s 143s 143s 143s 143s 143s 143s Target id: _refln.f_calc 143s Target id: _refln.f_squared_calc 143s Target id: _refln.f_squared_meas_su 143s Target id: _diffrn_orient_matrix.ubij 143s Found explicit loop category alias: o for diffrn_orient_matrix 143s Target id: _atom_sites_cartn_transform.mat_23 143s Target id: _diffrn_orient_refln.hkl 143s Found explicit loop category alias: a for diffrn_orient_refln 143s Target id: _geom_hbond.distance_dh 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _cell.convert_uij_to_betaij 143s Found explicit loop category alias: c for cell 143s Target id: _atom_sites_fract_transform.vector 143s Found explicit loop category alias: t for atom_sites_fract_transform 143s Target id: _model_site.adp_eigen_system 143s Target id: _atom_site.tensor_beta 143s Found explicit loop category alias: a for atom_site 143s Target id: _display_colour.rgb 143s Found explicit loop category alias: c for display_colour 143s Target id: _atom_type.radius_contact 143s Target id: _refln.hkl 143s Found explicit loop category alias: r for refln 143s Target id: _atom_site.fract_xyz 143s Found explicit loop category alias: a for atom_site 143s Target id: _diffrn_refln.hkl 143s Found explicit loop category alias: a for diffrn_refln 143s Target id: _refine_ls.r_factor_all 143s Target id: _exptl_crystal_face.hkl 143s Found explicit loop category alias: f for exptl_crystal_face 143s Target id: _atom_sites_cartn_transform.mat_21 143s Target id: _cell.vector_a 143s Target id: _space_group_symop.id 143s Target id: _cell.reciprocal_angle_gamma 143s Found explicit loop category alias: c for cell 143s Target id: _refln.f_squared_meas 143s Target id: _refine_ls.f_calc_precision 143s Target id: _atom_site_aniso.matrix_b 143s Found explicit loop category alias: a for atom_site_aniso 143s Target id: _atom_sites_cartn_transform.mat_33 143s Target id: _refln.f_meas_su 143s Target id: _model_site.type_symbol 143s Target id: _geom_angle.value 143s Found explicit loop category alias: a for geom_angle 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _diffrn_reflns.limit_max 143s Found explicit loop category alias: t for diffrn_reflns 143s Target id: _cell.vector_b 143s Target id: _atom_sites_cartn_transform.mat_32 143s Target id: _cell.vector_c 143s Target id: _reflns.limit_max 143s Found explicit loop category alias: t for reflns 143s Target id: _atom_sites_cartn_transform.matrix 143s Target id: _diffrn_standard_refln.hkl 143s Found explicit loop category alias: d for diffrn_standard_refln 143s Target id: _atom_sites_cartn_transform.mat_12 143s Target id: _atom_type_scat.hi_ang_fox_coeffs 143s Found explicit loop category alias: t for atom_type_scat 143s Target id: _refln.a_calc 143s Target id: _model_site.fract_xyz 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _exptl_crystal.density_diffrn 143s Target id: _cell.reciprocal_vector_b 143s Found explicit loop category alias: c for cell 143s Target id: _refln.a_meas 143s Target id: _cell.reciprocal_length_c 143s Target id: _space_group_symop.r 143s Target id: _diffrn_reflns_transf_matrix.tij 143s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 143s Target id: _atom_site_aniso.type_symbol 143s Target id: _space_group.multiplicity 143s Target id: _model_site.radius_bond 143s Found explicit loop category alias: m for model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Target id: _cell.reciprocal_vector_a 143s Found explicit loop category alias: c for cell 143s Target id: _space_group.crystal_system 143s Target id: _cell.metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: _geom_hbond.distance_ha 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _model_site.cartn_xyz 143s Found explicit loop category alias: m for model_site 143s Target id: _space_group_symop.t 143s Target id: _atom_type.key 143s Target id: _cell.volume 143s Found explicit loop category alias: c for cell 143s Target id: _cell.reciprocal_vector_c 143s Found explicit loop category alias: c for cell 143s Target id: _atom_type_scat.dispersion_imag 143s Found explicit loop category alias: q for atom_type_scat 143s Target id: _geom_hbond.distance_da 143s Found explicit loop category alias: g for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _refln.f_complex 143s Found explicit loop category alias: r for refln 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type_scat 143s Target id: _atom_type_scat.dispersion_real 143s Found explicit loop category alias: q for atom_type_scat 143s Target id: _refine_diff.density_max 143s Target id: _atom_sites_cartn_transform.mat_13 143s Target id: _atom_site.type_symbol 143s Target id: _cell.reciprocal_orthogonal_matrix 143s Target id: _atom_sites_fract_transform.matrix 143s Found explicit loop category alias: a for atom_sites_fract_transform 143s Target id: geom_angle 143s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 143s dmin = ciffile['_geom.bond_distance_min'] 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for i in __loop_range1: 143s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for j in __loop_range2: 143s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 143s continue 143s 143s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d1 = numpy.linalg.norm( v1) 143s 143s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 143s continue 143s 143s 143s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 143s 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s __loop_range3 = [a for a in __loop_range3 if a > j] 143s for k in __loop_range3: 143s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 143s continue 143s 143s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 143s 143s d2 = numpy.linalg.norm( v2) 143s 143s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 143s continue 143s 143s 143s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 143s 143s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 143s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 143s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 143s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 143s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _refine_diff.density_rms 143s Target id: _cell.atomic_mass 143s Target id: _reflns_shell.d_res_limits 143s Found explicit loop category alias: s for reflns_shell 143s Target id: atom_type 143s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 143s typelist = list() 143s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 143s if type not in typelist: 143s typelist = drel_runtime.aug_append(typelist,type) 143s 143s 143s 143s for type in copy(typelist): 143s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 143s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 143s 143s 143s 143s Target id: _refln.intensity_calc 143s Target id: _refine_diff.density_min 143s Target id: _atom_site.site_symmetry_multiplicity 143s Found explicit loop category alias: a for atom_site 143s Target id: _exptl_crystal.colour 143s Target id: _cell_measurement_refln.hkl 143s Found explicit loop category alias: c for cell_measurement_refln 143s Target id: model_site 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_type 143s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 143s atomlist = list() 143s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_atom_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 143s 143s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 143s 143s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 143s 143s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 143s 143s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 143s 143s 143s molelist = list() 143s dmin = ciffile['_geom.bond_distance_min'] 143s m = 0 143s n = 0 143s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 143s if m1!=0: 143s continue 143s 143s m = drel_runtime.aug_add(m,1) 143s 143s n = drel_runtime.aug_add(n,1) 143s 143s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 143s 143s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 143s 143s while True: 143s connect = "no" 143s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 143s if m2!=m: 143s continue 143s 143s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 143s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 143s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range2: 143s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 143s bxyz,tran = Closest( axyz,a2,ciffile) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 143s 143s if d>dmin and d %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range1 = range(len(ciffile[__pycitems[0]])) 143s for __pi1 in __loop_range1: 143s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 143s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 143s 143s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_model_site.label'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range2 = range(len(ciffile[__pycitems[0]])) 143s for __pi2 in __loop_range2: 143s if ciffile["_model_site.symop"][__pi2]!='1_555': 143s continue 143s 143s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 143s 143s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 143s 143s label = ciffile["_model_site.label"][__pi2] 143s 143s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 143s print('names in cat = %s' % repr(__pyallitems)) 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('names in cat -> %s' % repr(__pycitems)) 143s if len(__pycitems)==0: 143s __pydummy = ciffile['_space_group_symop.id'] 143s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 143s print('After category creation, names in cat ->' + repr(__pycitems)) 143s 143s __loop_range3 = range(len(ciffile[__pycitems[0]])) 143s for ns in __loop_range3: 143s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 143s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 143s tran = list( StarList([i,j,k])) 143s bxyz = drel_runtime.drel_add(axyz,tran) 143s 143s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 143s 143s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 143s 143s if dradc: 143s continue 143s 143s 143s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 143s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 143s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 143s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s 143s Target id: _cell.reciprocal_length_b 143s Target id: _refln.sin_theta_over_lambda 143s Found explicit loop category alias: r for refln 143s Target id: _refln.phase_calc 143s Target id: _atom_sites_cartn_transform.vector 143s Target id: _reflns.limit_min 143s Found explicit loop category alias: t for reflns 143s Target id: _cell.reciprocal_angle_alpha 143s Found explicit loop category alias: c for cell 143s Target id: _space_group_symop.seitz_matrix 143s Target id: _geom_contact.distance 143s Found explicit loop category alias: c for geom_contact 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _cell.reciprocal_metric_tensor 143s Found explicit loop category alias: c for cell 143s Target id: geom_torsion 143s Syntax error at position 1410, line 47083 token =, value = 143s Surrounding text: .atom_site_label_1 = m1.label 143s .atom_site_label_2 *= m2.label 143s .atom_site_label_3 = m3.label 143s 143s Syntax error in method for geom_torsion; leaving as is 143s ("", 'SyntaxError()') 143s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 143s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 143s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 143s tok = call_errorfunc(self.errorfunc, errtoken, self) 143s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 143s r = errorfunc(token) 143s ^^^^^^^^^^^^^^^^ 143s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 143s raise SyntaxError 143s None 143s Target id: _exptl_crystal.f_000 143s Target id: _geom_hbond.angle_dha 143s Found explicit loop category alias: a for geom_hbond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _diffrn_reflns.limit_min 143s Found explicit loop category alias: t for diffrn_reflns 143s Target id: _cell.orthogonal_matrix 143s Found explicit loop category alias: c for cell 143s Target id: _atom_sites_cartn_transform.mat_11 143s Target id: _atom_sites_cartn_transform.mat_22 143s Target id: _atom_type.number_in_cell 143s Found explicit loop category alias: t for atom_type 143s Target id: _cell.reciprocal_length_a 143s Target id: _atom_sites_cartn_transform.mat_31 143s Target id: _atom_site.cartn_xyz 143s Found explicit loop category alias: a for atom_site 143s Target id: _atom_type_scat.dispersion 143s Found explicit loop category alias: s for atom_type_scat 143s Target id: _refln.b_meas 143s Target id: _cell.convert_uiso_to_uij 143s Found explicit loop category alias: c for cell 143s Target id: _geom_bond.distance 143s Found explicit loop category alias: b for geom_bond 143s Found category used as item tag: subscribing 143s Set sub_subject to atom_site 143s Target id: _cell.reciprocal_angle_beta 143s Found explicit loop category alias: c for cell 143s Target id: _atom_site_aniso.matrix_u 143s Found explicit loop category alias: a for atom_site_aniso 143s Target id: _refln.form_factor_table 143s Found explicit loop category alias: r for refln 143s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 143s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 143s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 143s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 143s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 143s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 143s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 143s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 143s def AtomType (s,ciffile): 143s m = len( s) 143s n = 1 143s 143s if m>1 and s[1] not in '0123456789': 143s n = 2 143s 143s 143s if m>2 and s[2] in '+-': 143s n = 3 143s 143s 143s if m>3 and s[3] in '+-': 143s n = 4 143s 143s 143s AtomType = s[0:n] 143s 143s 143s return AtomType 143s 143s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 143s def Closest (v,w,ciffile): 143s d = numpy.subtract(v,w) 143s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 143s 143s Closest = list( [drel_runtime.drel_add(v,t),t]) 143s 143s 143s return Closest 143s 143s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 143s def SeitzFromJones (j,ciffile): 143s joneschrs = "123456xyz/,+- " 143s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 143s 143s axis = 0 143s 143s sign = 1 143s 143s inum = 0 143s 143s for i in range(0,numpy.subtract(len( j),1)+1,1): 143s c = j[i] 143s if c not in joneschrs: 143s print( 'illegal char in symmetry xyz') 143s 143s 143s if c==' ': 143s continue 143s 143s 143s if c==',': 143s axis = drel_runtime.aug_add(axis,1) 143s inum = 0 143s 143s sign = 1 143s 143s 143s elif c=='+': 143s sign = drel_runtime.drel_dot(+1,1) 143s 143s elif c=='-': 143s sign = drel_runtime.drel_dot(-1,1) 143s 143s elif c=='x': 143s s[axis,0] = sign 143s 143s elif c=='y': 143s s[axis,1] = sign 143s 143s elif c=='z': 143s s[axis,2] = sign 143s 143s else: 143s if inum==0: 143s m = int( c) 143s 143s if inum==1 and c!='/': 143s print( 'illegal num in symmetry xyz') 143s 143s 143s if inum==2: 143s n = int( c) 143s if n==5: 143s print( 'illegal translation in symmetry xyz') 143s 143s 143s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 143s 143s sign = 1 143s 143s 143s 143s inum = drel_runtime.aug_add(inum,1) 143s 143s 143s 143s 143s 143s SeitzFromJones = s 143s 143s 143s return SeitzFromJones 144s 144s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 144s def Symop (n,t,ciffile): 144s d = drel_runtime.drel_add(t,5) 144s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 144s 144s 144s return Symop 144s 144s Set sub_subject to space_group_symop 144s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 144s def SymEquiv (c,x,ciffile): 144s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 144s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 144s 144s 144s return SymEquiv 144s 144s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 144s def SymLat (s,ciffile): 144s if s[0]==' ': 144s v = StarList([5,5,5]) 144s 144s else: 144s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 144s 144s SymLat = numpy.subtract(v,5) 144s 144s 144s return SymLat 144s 144s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 144s def SymKey (s,ciffile): 144s if s=='.': 144s n = 1 144s 144s else: 144s n = int( s[0]) 144s 144s SymKey = n 144s 144s 144s return SymKey 144s 144s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 144s All recursive calls will set allow_defaults to False 144s Recursion watch: call stack: ['_atom_type.number_in_cell'] 144s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 144s Executing function for _atom_type.number_in_cell: 144s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 144s Function passed variables 'o' 144s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 144s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy'] 144s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 144s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 144s Executing function for _atom_site.type_symbol: 144s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 144s Function passed variables 'o1' 144s Function passed variables 'o2' 144s Function passed variables 'o3' 144s Function passed variables 'c1' 144s Function passed variables 'c2' 144s Function passed variables 'c3' 144s Function passed variables 'c4' 144s Function passed variables 'c5' 144s Function passed variables 'c6' 144s Function passed variables 'c7' 144s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 144s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 144s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 144s Executing function for _atom_site.site_symmetry_multiplicity: 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 144s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 144s Executing function for _atom_site.fract_xyz: 144s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 144s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 144s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 144s Function passed variables 0.5505 0.6374 0.1605 144s Function passed variables 0.4009 0.5162 0.229 144s Function passed variables 0.2501 0.5707 0.6014 144s Function passed variables 0.417 0.693 0.4954 144s Function passed variables 0.3145 0.6704 0.6425 144s Function passed variables 0.2789 0.7488 0.8378 144s Function passed variables 0.3417 0.8529 0.8859 144s Function passed variables 0.4445 0.8778 0.7425 144s Function passed variables 0.4797 0.7975 0.5487 144s Function passed variables 0.4549 0.6092 0.2873 144s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 144s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 144s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 144s Function passed variables [0.5505, 0.6374, 0.1605] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.operation_xyz'] 144s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 144s Aliases for _space_group_symop.r: [] 144s Executing function for _space_group_symop.r: 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 144s Aliases for _space_group_symop.seitz_matrix: [] 144s Executing function for _space_group_symop.seitz_matrix: 144s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s Function passed variables '+x,+y,+z' 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Function passed variables '1/2-x,1/2+y,-z' 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Function passed variables '-x,-y,-z' 144s Multiply -1 and 1 144s Multiply -1 and 1 144s Multiply -1 and 1 144s Function passed variables '1/2+x,1/2-y,+z' 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply 1 and 1 144s Multiply -1 and 1 144s Multiply 1 and 1 144s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 144s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 144s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 144s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 144s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 144s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 144s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 144s Aliases for _space_group_symop.t: [] 144s Executing function for _space_group_symop.t: 144s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 144s Function passed variables array([[1., 0., 0., 0.], 144s [0., 1., 0., 0.], 144s [0., 0., 1., 0.], 144s [0., 0., 0., 1.]]) 144s Function passed variables array([[-1. , 0. , 0. , 0.5], 144s [ 0. , 1. , 0. , 0.5], 144s [ 0. , 0. , -1. , 0. ], 144s [ 0. , 0. , 0. , 1. ]]) 144s Function passed variables array([[-1., 0., 0., 0.], 144s [ 0., -1., 0., 0.], 144s [ 0., 0., -1., 0.], 144s [ 0., 0., 0., 1.]]) 144s Function passed variables array([[ 1. , 0. , 0. , 0.5], 144s [ 0. , -1. , 0. , 0.5], 144s [ 0. , 0. , 1. , 0. ], 144s [ 0. , 0. , 0. , 1. ]]) 144s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 144s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 144s Aliases for _space_group.multiplicity: [] 144s Executing function for _space_group.multiplicity: 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Set _space_group.multiplicity to derived value 4 144s Function passed variables [0.4009, 0.5162, 0.229] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.2501, 0.5707, 0.6014] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.417, 0.693, 0.4954] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.3145, 0.6704, 0.6425] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.2789, 0.7488, 0.8378] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.3417, 0.8529, 0.8859] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.4445, 0.8778, 0.7425] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.4797, 0.7975, 0.5487] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Function passed variables [0.4549, 0.6092, 0.2873] 144s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 144s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 144s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[1., 0., 0.], 144s [0., 1., 0.], 144s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., 1., 0.], 144s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[-1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 144s Multiply array([[ 1., 0., 0.], 144s [ 0., -1., 0.], 144s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 144s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 144s _space_group.multiplicity: is_value True provide_value True value 4 144s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 144s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 144s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s Function passed variables 'c' 144s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 144s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 144s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 144s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 144s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 144s Multiply 1.0 and 4.0 144s Function passed variables 'h' 145s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'}x 145s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 145s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 145s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 145s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 145s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 145s Turning [12.0, 28.0, 0.0] into string 145s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 145s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 145s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 145s CIF_CORE3.0.06 is a DDLm dictionary 145s Import mode All applied to following frames 146s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 146s TEMPL_ATTR1.4.08 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 146s COM_VAL1.4.05 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 146s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 146s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 146s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 146s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 146s Doing full dictionary initialisation 146s Target id: _refln.f_meas 146s Target id: _space_group_symop.rt 146s Target id: _model_site.adp_matrix_beta 146s Found explicit loop category alias: m for model_site 146s Set sub_subject to atom_site 146s Set sub_subject to space_group_symop 146s Target id: geom_bond 146s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 146s dmin = ciffile['_geom.bond_distance_min'] 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for i in __loop_range1: 146s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for j in __loop_range2: 146s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 146s continue 146s 146s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 146s 146s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 146s continue 146s 146s 146s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 146s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 146s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 146s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 146s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 146s 146s 146s 146s 146s 146s 146s Target id: _refln.f_calc 146s Target id: _refln.f_squared_calc 146s Target id: _refln.f_squared_meas_su 146s Target id: _diffrn_orient_matrix.ubij 146s Found explicit loop category alias: o for diffrn_orient_matrix 146s Target id: _atom_sites_cartn_transform.mat_23 146s Target id: _diffrn_orient_refln.hkl 146s Found explicit loop category alias: a for diffrn_orient_refln 146s Target id: _geom_hbond.distance_dh 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _cell.convert_uij_to_betaij 146s Found explicit loop category alias: c for cell 146s Target id: _atom_sites_fract_transform.vector 146s Found explicit loop category alias: t for atom_sites_fract_transform 146s Target id: _model_site.adp_eigen_system 146s Target id: _atom_site.tensor_beta 146s Found explicit loop category alias: a for atom_site 146s Target id: _display_colour.rgb 146s Found explicit loop category alias: c for display_colour 146s Target id: _atom_type.radius_contact 146s Target id: _refln.hkl 146s Found explicit loop category alias: r for refln 146s Target id: _atom_site.fract_xyz 146s Found explicit loop category alias: a for atom_site 146s Target id: _diffrn_refln.hkl 146s Found explicit loop category alias: a for diffrn_refln 146s Target id: _refine_ls.r_factor_all 146s Target id: _exptl_crystal_face.hkl 146s Found explicit loop category alias: f for exptl_crystal_face 146s Target id: _atom_sites_cartn_transform.mat_21 146s Target id: _cell.vector_a 146s Target id: _space_group_symop.id 146s Target id: _cell.reciprocal_angle_gamma 146s Found explicit loop category alias: c for cell 146s Target id: _refln.f_squared_meas 146s Target id: _refine_ls.f_calc_precision 146s Target id: _atom_site_aniso.matrix_b 146s Found explicit loop category alias: a for atom_site_aniso 146s Target id: _atom_sites_cartn_transform.mat_33 146s Target id: _refln.f_meas_su 146s Target id: _model_site.type_symbol 146s Target id: _geom_angle.value 146s Found explicit loop category alias: a for geom_angle 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _diffrn_reflns.limit_max 146s Found explicit loop category alias: t for diffrn_reflns 146s Target id: _cell.vector_b 146s Target id: _atom_sites_cartn_transform.mat_32 146s Target id: _cell.vector_c 146s Target id: _reflns.limit_max 146s Found explicit loop category alias: t for reflns 146s Target id: _atom_sites_cartn_transform.matrix 146s Target id: _diffrn_standard_refln.hkl 146s Found explicit loop category alias: d for diffrn_standard_refln 146s Target id: _atom_sites_cartn_transform.mat_12 146s Target id: _atom_type_scat.hi_ang_fox_coeffs 146s Found explicit loop category alias: t for atom_type_scat 146s Target id: _refln.a_calc 146s Target id: _model_site.fract_xyz 146s Found explicit loop category alias: m for model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _exptl_crystal.density_diffrn 146s Target id: _cell.reciprocal_vector_b 146s Found explicit loop category alias: c for cell 146s Target id: _refln.a_meas 146s Target id: _cell.reciprocal_length_c 146s Target id: _space_group_symop.r 146s Target id: _diffrn_reflns_transf_matrix.tij 146s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 146s Target id: _atom_site_aniso.type_symbol 146s Target id: _space_group.multiplicity 146s Target id: _model_site.radius_bond 146s Found explicit loop category alias: m for model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s Target id: _cell.reciprocal_vector_a 146s Found explicit loop category alias: c for cell 146s Target id: _space_group.crystal_system 146s Target id: _cell.metric_tensor 146s Found explicit loop category alias: c for cell 146s Target id: _geom_hbond.distance_ha 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _model_site.cartn_xyz 146s Found explicit loop category alias: m for model_site 146s Target id: _space_group_symop.t 146s Target id: _atom_type.key 146s Target id: _cell.volume 146s Found explicit loop category alias: c for cell 146s Target id: _cell.reciprocal_vector_c 146s Found explicit loop category alias: c for cell 146s Target id: _atom_type_scat.dispersion_imag 146s Found explicit loop category alias: q for atom_type_scat 146s Target id: _geom_hbond.distance_da 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _refln.f_complex 146s Found explicit loop category alias: r for refln 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type_scat 146s Target id: _atom_type_scat.dispersion_real 146s Found explicit loop category alias: q for atom_type_scat 146s Target id: _refine_diff.density_max 146s Target id: _atom_sites_cartn_transform.mat_13 146s Target id: _atom_site.type_symbol 146s Target id: _cell.reciprocal_orthogonal_matrix 146s Target id: _atom_sites_fract_transform.matrix 146s Found explicit loop category alias: a for atom_sites_fract_transform 146s Target id: geom_angle 146s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 146s dmin = ciffile['_geom.bond_distance_min'] 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for i in __loop_range1: 146s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for j in __loop_range2: 146s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 146s continue 146s 146s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 146s 146s d1 = numpy.linalg.norm( v1) 146s 146s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 146s continue 146s 146s 146s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 146s 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range3 = range(len(ciffile[__pycitems[0]])) 146s __loop_range3 = [a for a in __loop_range3 if a > j] 146s for k in __loop_range3: 146s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 146s continue 146s 146s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 146s 146s d2 = numpy.linalg.norm( v2) 146s 146s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 146s continue 146s 146s 146s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 146s 146s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 146s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 146s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 146s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 146s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 146s 146s 146s 146s 146s 146s 146s 146s 146s Target id: _refine_diff.density_rms 146s Target id: _cell.atomic_mass 146s Target id: _reflns_shell.d_res_limits 146s Found explicit loop category alias: s for reflns_shell 146s Target id: atom_type 146s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 146s typelist = list() 146s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_atom_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 146s if type not in typelist: 146s typelist = drel_runtime.aug_append(typelist,type) 146s 146s 146s 146s for type in copy(typelist): 146s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 146s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 146s 146s 146s 146s Target id: _refln.intensity_calc 146s Target id: _refine_diff.density_min 146s Target id: _atom_site.site_symmetry_multiplicity 146s Found explicit loop category alias: a for atom_site 146s Target id: _exptl_crystal.colour 146s Target id: _cell_measurement_refln.hkl 146s Found explicit loop category alias: c for cell_measurement_refln 146s Target id: model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 146s atomlist = list() 146s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_atom_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 146s 146s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 146s 146s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 146s 146s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 146s 146s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 146s 146s 146s molelist = list() 146s dmin = ciffile['_geom.bond_distance_min'] 146s m = 0 146s n = 0 146s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 146s if m1!=0: 146s continue 146s 146s m = drel_runtime.aug_add(m,1) 146s 146s n = drel_runtime.aug_add(n,1) 146s 146s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 146s 146s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 146s 146s while True: 146s connect = "no" 146s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 146s if m2!=m: 146s continue 146s 146s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 146s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_space_group_symop.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for ns in __loop_range2: 146s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 146s bxyz,tran = Closest( axyz,a2,ciffile) 146s 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 146s 146s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 146s 146s if d>dmin and d %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 146s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 146s 146s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s if ciffile["_model_site.symop"][__pi2]!='1_555': 146s continue 146s 146s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 146s 146s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 146s 146s label = ciffile["_model_site.label"][__pi2] 146s 146s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_space_group_symop.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range3 = range(len(ciffile[__pycitems[0]])) 146s for ns in __loop_range3: 146s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 146s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s tran = list( StarList([i,j,k])) 146s bxyz = drel_runtime.drel_add(axyz,tran) 146s 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 146s 146s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 146s 146s if dradc: 146s continue 146s 146s 146s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 146s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 146s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 146s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 146s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s Target id: _cell.reciprocal_length_b 146s Target id: _refln.sin_theta_over_lambda 146s Found explicit loop category alias: r for refln 146s Target id: _refln.phase_calc 146s Target id: _atom_sites_cartn_transform.vector 146s Target id: _reflns.limit_min 146s Found explicit loop category alias: t for reflns 146s Target id: _cell.reciprocal_angle_alpha 146s Found explicit loop category alias: c for cell 146s Target id: _space_group_symop.seitz_matrix 146s Target id: _geom_contact.distance 146s Found explicit loop category alias: c for geom_contact 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _cell.reciprocal_metric_tensor 146s Found explicit loop category alias: c for cell 146s Target id: geom_torsion 146s Syntax error at position 1410, line 53137 token =, value = 146s Surrounding text: .atom_site_label_1 = m1.label 146s .atom_site_label_2 *= m2.label 146s .atom_site_label_3 = m3.label 146s 146s Syntax error in method for geom_torsion; leaving as is 146s ("", 'SyntaxError()') 146s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 146s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 146s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 146s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 146s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 146s tok = call_errorfunc(self.errorfunc, errtoken, self) 146s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 146s r = errorfunc(token) 146s ^^^^^^^^^^^^^^^^ 146s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 146s raise SyntaxError 146s None 146s Target id: _exptl_crystal.f_000 146s Target id: _geom_hbond.angle_dha 146s Found explicit loop category alias: a for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _diffrn_reflns.limit_min 146s Found explicit loop category alias: t for diffrn_reflns 146s Target id: _cell.orthogonal_matrix 146s Found explicit loop category alias: c for cell 146s Target id: _atom_sites_cartn_transform.mat_11 146s Target id: _atom_sites_cartn_transform.mat_22 146s Target id: _atom_type.number_in_cell 146s Found explicit loop category alias: t for atom_type 146s Target id: _cell.reciprocal_length_a 146s Target id: _atom_sites_cartn_transform.mat_31 146s Target id: _atom_site.cartn_xyz 146s Found explicit loop category alias: a for atom_site 146s Target id: _atom_type_scat.dispersion 146s Found explicit loop category alias: s for atom_type_scat 146s Target id: _refln.b_meas 146s Target id: _cell.convert_uiso_to_uij 146s Found explicit loop category alias: c for cell 146s Target id: _geom_bond.distance 146s Found explicit loop category alias: b for geom_bond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _cell.reciprocal_angle_beta 146s Found explicit loop category alias: c for cell 146s Target id: _atom_site_aniso.matrix_u 146s Found explicit loop category alias: a for atom_site_aniso 146s Target id: _refln.form_factor_table 146s Found explicit loop category alias: r for refln 146s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 146s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 146s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 146s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 146s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 146s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 146s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 146s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 146s def AtomType (s,ciffile): 146s m = len( s) 146s n = 1 146s 146s if m>1 and s[1] not in '0123456789': 146s n = 2 146s 146s 146s if m>2 and s[2] in '+-': 146s n = 3 146s 146s 146s if m>3 and s[3] in '+-': 146s n = 4 146s 146s 146s AtomType = s[0:n] 146s 146s 146s return AtomType 146s 146s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 146s def Closest (v,w,ciffile): 146s d = numpy.subtract(v,w) 146s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 146s 146s Closest = list( [drel_runtime.drel_add(v,t),t]) 146s 146s 146s return Closest 146s 146s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 146s def SeitzFromJones (j,ciffile): 146s joneschrs = "123456xyz/,+- " 146s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 146s 146s axis = 0 146s 146s sign = 1 146s 146s inum = 0 146s 146s for i in range(0,numpy.subtract(len( j),1)+1,1): 146s c = j[i] 146s if c not in joneschrs: 146s print( 'illegal char in symmetry xyz') 146s 146s 146s if c==' ': 146s continue 146s 146s 146s if c==',': 146s axis = drel_runtime.aug_add(axis,1) 146s inum = 0 146s 146s sign = 1 146s 146s 146s elif c=='+': 146s sign = drel_runtime.drel_dot(+1,1) 146s 146s elif c=='-': 146s sign = drel_runtime.drel_dot(-1,1) 146s 146s elif c=='x': 146s s[axis,0] = sign 146s 146s elif c=='y': 146s s[axis,1] = sign 146s 146s elif c=='z': 146s s[axis,2] = sign 146s 146s else: 146s if inum==0: 146s m = int( c) 146s 146s if inum==1 and c!='/': 146s print( 'illegal num in symmetry xyz') 146s 146s 146s if inum==2: 146s n = int( c) 146s if n==5: 146s print( 'illegal translation in symmetry xyz') 146s 146s 146s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 146s 146s sign = 1 146s 146s 146s 146s inum = drel_runtime.aug_add(inum,1) 146s 146s 146s 146s 146s 146s SeitzFromJones = s 146s 146s 146s return SeitzFromJones 146s 146s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 146s def Symop (n,t,ciffile): 146s d = drel_runtime.drel_add(t,5) 146s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 146s 146s 146s return Symop 146s 146s Set sub_subject to space_group_symop 146s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 146s def SymEquiv (c,x,ciffile): 146s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 146s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 146s 146s 146s return SymEquiv 146s 146s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 146s def SymLat (s,ciffile): 146s if s[0]==' ': 146s v = StarList([5,5,5]) 146s 146s else: 146s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 146s 146s SymLat = numpy.subtract(v,5) 146s 146s 146s return SymLat 146s 146s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 146s def SymKey (s,ciffile): 146s if s=='.': 146s n = 1 146s 146s else: 146s n = int( s[0]) 146s 146s SymKey = n 146s 146s 146s return SymKey 146s 146s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 146s All recursive calls will set allow_defaults to False 146s Recursion watch: call stack: ['_refln.F_calc'] 146s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 146s Executing function for _refln.f_calc: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 146s Aliases for _refln.f_complex: [] 146s Executing function for _refln.f_complex: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 146s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 146s Executing function for _refln.hkl: 146s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 146s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 146s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 146s Function passed variables 0 0 3 146s Function passed variables 0 1 1 146s Function passed variables 1 1 1 146s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 146s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 146s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 146s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 146s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 146s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 146s Executing function for _refln.form_factor_table: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 146s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 146s Executing function for _refln.sin_theta_over_lambda: 146s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 146s Function passed variables array([0, 0, 3]) 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 146s Aliases for _cell.reciprocal_metric_tensor: [] 146s Executing function for _cell.reciprocal_metric_tensor: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 146s Aliases for _cell.reciprocal_vector_a: [] 146s Executing function for _cell.reciprocal_vector_a: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 146s Aliases for _cell.vector_b: [] 146s Executing function for _cell.vector_b: 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 146s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 146s Executing function for _cell.orthogonal_matrix: 146s _cell.length_a: is_value False provide_value True value '11.520(12)' 146s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 146s Multiply 11.52 and 0.9998942911478927 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 146s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 146s Executing function for _cell.reciprocal_angle_gamma: 146s _cell.angle_alpha: is_value False provide_value True value '90.00000' 146s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 146s Multiply 6.123233995736766e-17 and -0.014539825647274367 146s _cell.angle_gamma: is_value False provide_value True value '90.00000' 146s _cell.angle_alpha: is_value False provide_value True value '90.00000' 146s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 146s Multiply 1.0 and 0.9998942911478927 146s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 146s Multiply 11.518782234023725 and 1.0 146s _cell.length_a: is_value False provide_value True value '11.520(12)' 146s Multiply -1 and 11.52 146s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 146s Multiply -11.52 and 0.9998942911478927 146s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 146s Multiply -11.518782234023725 and -1.6081226496766364e-16 146s _cell.length_b: is_value False provide_value True value '11.210(11)' 146s _cell.angle_alpha: is_value False provide_value True value '90.00000' 146s Multiply 11.21 and 1.0 146s _cell.length_a: is_value False provide_value True value '11.520(12)' 146s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 146s Multiply 11.52 and -0.014539825647274367 146s _cell.length_b: is_value False provide_value True value '11.210(11)' 146s _cell.angle_alpha: is_value False provide_value True value '90.00000' 146s Multiply 11.21 and 6.123233995736766e-17 146s _cell.length_c: is_value False provide_value True value '4.920(5)' 146s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 146s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 146s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 146s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 147s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 147s Executing function for _cell.vector_c: 147s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 147s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 147s _cell.volume: is_value False provide_value True value '635.3' 147s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 147s Aliases for _cell.reciprocal_vector_b: [] 147s Executing function for _cell.reciprocal_vector_b: 147s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 147s Aliases for _cell.vector_a: [] 147s Executing function for _cell.vector_a: 147s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 147s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 147s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 147s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 147s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 147s _cell.volume: is_value False provide_value True value '635.3' 147s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 147s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 147s Aliases for _cell.reciprocal_vector_c: [] 147s Executing function for _cell.reciprocal_vector_c: 147s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 147s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 147s _cell.volume: is_value False provide_value True value '635.3' 147s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 147s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 147s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 147s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 147s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 147s Function passed variables array([0, 1, 1]) 147s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 147s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 147s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 147s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 147s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 147s Function passed variables array([1, 1, 1]) 147s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 147s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 147s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 147s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 147s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 147s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h'] 147s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 147s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 147s Function passed variables 0.3049091767668818 147s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 147s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 147s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 147s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 147s Derivation of _diffrn_radiation.probe failed, None returned 147s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 147s Derivation of _refln.form_factor_table failed, None returned 147s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 147s Derivation of _refln.f_complex failed, None returned 147s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 147s All recursive calls will set allow_defaults to True 147s Recursion watch: call stack: ['_refln.F_calc'] 147s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 147s Executing function for _refln.f_calc: 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 147s Aliases for _refln.f_complex: [] 147s Executing function for _refln.f_complex: 147s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 147s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 147s Executing function for _refln.form_factor_table: 147s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 147s Function passed variables 0.3049091767668818 147s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 147s names in cat -> ['_atom_type.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 147s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 147s Set _diffrn_radiation.probe to derived value 'x-ray' 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 147s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 147s Executing function for _atom_type_scat.cromer_mann_coeffs: 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 147s Aliases for _atom_type_scat.cromer_mann_c: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 147s Aliases for _atom_type_scat.cromer_mann_a1: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 147s Aliases for _atom_type_scat.cromer_mann_b1: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 147s Aliases for _atom_type_scat.cromer_mann_a2: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 147s Aliases for _atom_type_scat.cromer_mann_b2: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 147s Aliases for _atom_type_scat.cromer_mann_a3: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 147s Aliases for _atom_type_scat.cromer_mann_b3: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 147s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 147s Aliases for _atom_type_scat.cromer_mann_a4: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 147s Turning [0.3239, 0.5687, 3.14236] into string 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 147s Aliases for _atom_type_scat.cromer_mann_b4: [] 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 147s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 147s Turning [0.3239, 0.5687, 3.14236] into string 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 147s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 147s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 147s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 147s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 147s Turning [0.3239, 0.5687, 3.14236] into string 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 147s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 13.2771 147s Multiply -13.2771 and 0.3049091767668818 147s Multiply -4.048309630851566 and 0.3049091767668818 147s Multiply 3.0485 and 0.2910189898159272 147s Multiply -1 and 5.7011 147s Multiply -5.7011 and 0.3049091767668818 147s Multiply -1.7383177076656697 and 0.3049091767668818 147s Multiply 2.2868 and 0.5885878879015392 147s Multiply -1 and 0.3239 147s Multiply -0.3239 and 0.3049091767668818 147s Multiply -0.09876008235479301 and 0.3049091767668818 147s Multiply 1.5463 and 0.9703360197013864 147s Multiply -1 and 32.9089 147s Multiply -32.9089 and 0.3049091767668818 147s Multiply -10.034225607303636 and 0.3049091767668818 147s Multiply 0.867 and 0.04690985632547547 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 20.8439 147s Multiply -20.8439 and 0.3049091767668818 147s Multiply -6.355496389611208 and 0.3049091767668818 147s Multiply 2.31 and 0.14401336487207397 147s Multiply -1 and 10.2075 147s Multiply -10.2075 and 0.3049091767668818 147s Multiply -3.1123604218479457 and 0.3049091767668818 147s Multiply 1.02 and 0.3871328922666994 147s Multiply -1 and 0.5687 147s Multiply -0.5687 and 0.3049091767668818 147s Multiply -0.17340184882732568 and 0.3049091767668818 147s Multiply 1.5886 and 0.9485015883890924 147s Multiply -1 and 51.6512 147s Multiply -51.6512 and 0.3049091767668818 147s Multiply -15.748924871021565 and 0.3049091767668818 147s Multiply 0.865 and 0.008213372031351644 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 10.5109 147s Multiply -10.5109 and 0.3049091767668818 147s Multiply -3.204869866079018 and 0.3049091767668818 147s Multiply 0.493002 and 0.3763656132000126 147s Multiply -1 and 26.1257 147s Multiply -26.1257 and 0.3049091767668818 147s Multiply -7.965965679458523 and 0.3049091767668818 147s Multiply 0.322912 and 0.08813407561264751 147s Multiply -1 and 3.14236 147s Multiply -3.14236 and 0.3049091767668818 147s Multiply -0.9581344007051786 and 0.3049091767668818 147s Multiply 0.140191 and 0.746661030437359 147s Multiply -1 and 57.7997 147s Multiply -57.7997 and 0.3049091767668818 147s Multiply -17.62365894437274 and 0.3049091767668818 147s Multiply 0.04081 and 0.004637335421289799 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Function passed variables 0.11099266814183356 147s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 147s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass'] 147s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 13.2771 147s Multiply -13.2771 and 0.11099266814183356 147s Multiply -1.4736607541859386 and 0.11099266814183356 147s Multiply 3.0485 and 0.8491108472655889 147s Multiply -1 and 5.7011 147s Multiply -5.7011 and 0.11099266814183356 147s Multiply -0.6327803003434074 and 0.11099266814183356 147s Multiply 2.2868 and 0.9321756896230838 147s Multiply -1 and 0.3239 147s Multiply -0.3239 and 0.11099266814183356 147s Multiply -0.035950525211139894 and 0.11099266814183356 147s Multiply 1.5463 and 0.9960177057338953 147s Multiply -1 and 32.9089 147s Multiply -32.9089 and 0.11099266814183356 147s Multiply -3.652646616612787 and 0.11099266814183356 147s Multiply 0.867 and 0.6666987436723895 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 20.8439 147s Multiply -20.8439 and 0.11099266814183356 147s Multiply -2.3135200754815646 and 0.11099266814183356 147s Multiply 2.31 and 0.7735354603668174 147s Multiply -1 and 10.2075 147s Multiply -10.2075 and 0.11099266814183356 147s Multiply -1.132957660057766 and 0.11099266814183356 147s Multiply 1.02 and 0.8818352837078964 147s Multiply -1 and 0.5687 147s Multiply -0.5687 and 0.11099266814183356 147s Multiply -0.06312153037226075 and 0.11099266814183356 147s Multiply 1.5886 and 0.9930184579202513 147s Multiply -1 and 51.6512 147s Multiply -51.6512 and 0.11099266814183356 147s Multiply -5.732904500727474 and 0.11099266814183356 147s Multiply 0.865 and 0.5292415332474728 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 10.5109 147s Multiply -10.5109 and 0.11099266814183356 147s Multiply -1.1666328355719984 and 0.11099266814183356 147s Multiply 0.493002 and 0.8785454022227172 147s Multiply -1 and 26.1257 147s Multiply -26.1257 and 0.11099266814183356 147s Multiply -2.899761150073101 and 0.11099266814183356 147s Multiply 0.322912 and 0.7248052890535748 147s Multiply -1 and 3.14236 147s Multiply -3.14236 and 0.11099266814183356 147s Multiply -0.3487789206621721 and 0.11099266814183356 147s Multiply 0.140191 and 0.9620278265607721 147s Multiply -1 and 57.7997 147s Multiply -57.7997 and 0.11099266814183356 147s Multiply -6.415342920797538 and 0.11099266814183356 147s Multiply 0.04081 and 0.49063440175116685 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Function passed variables 0.11971570659257973 147s names in cat = {'_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type.symbol', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type.radius_contact', '_atom_type_scat.versus_stol_list', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.display_colour', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo'} 147s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass'] 147s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 13.2771 147s Multiply -13.2771 and 0.11971570659257973 147s Multiply -1.5894774080003404 and 0.11971570659257973 147s Multiply 3.0485 and 0.8267231443789187 147s Multiply -1 and 5.7011 147s Multiply -5.7011 and 0.11971570659257973 147s Multiply -0.6825112148549564 and 0.11971570659257973 147s Multiply 2.2868 and 0.9215416430914565 147s Multiply -1 and 0.3239 147s Multiply -0.3239 and 0.11971570659257973 147s Multiply -0.038775917365336574 and 0.11971570659257973 147s Multiply 1.5463 and 0.9953686714839597 147s Multiply -1 and 32.9089 147s Multiply -32.9089 and 0.11971570659257973 147s Multiply -3.9397122166845473 and 0.11971570659257973 147s Multiply 0.867 and 0.6239747152965283 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 20.8439 147s Multiply -20.8439 and 0.11971570659257973 147s Multiply -2.495342216645073 and 0.11971570659257973 147s Multiply 2.31 and 0.7417584286682923 147s Multiply -1 and 10.2075 147s Multiply -10.2075 and 0.11971570659257973 147s Multiply -1.2219980750437576 and 0.11971570659257973 147s Multiply 1.02 and 0.8639050923674326 147s Multiply -1 and 0.5687 147s Multiply -0.5687 and 0.11971570659257973 147s Multiply -0.06808232233920009 and 0.11971570659257973 147s Multiply 1.5886 and 0.9918826021322389 147s Multiply -1 and 51.6512 147s Multiply -51.6512 and 0.11971570659257973 147s Multiply -6.183459904354654 and 0.11971570659257973 147s Multiply 0.865 and 0.4769911834315143 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Multiply -1 and 10.5109 147s Multiply -10.5109 and 0.11971570659257973 147s Multiply -1.258319820423946 and 0.11971570659257973 147s Multiply 0.493002 and 0.8601567435315477 147s Multiply -1 and 26.1257 147s Multiply -26.1257 and 0.11971570659257973 147s Multiply -3.12765663572576 and 0.11971570659257973 147s Multiply 0.322912 and 0.6876814038335245 147s Multiply -1 and 3.14236 147s Multiply -3.14236 and 0.11971570659257973 147s Multiply -0.3761898477682588 and 0.11971570659257973 147s Multiply 0.140191 and 0.9559632257698577 147s Multiply -1 and 57.7997 147s Multiply -57.7997 and 0.11971570659257973 147s Multiply -6.919531926339131 and 0.11971570659257973 147s Multiply 0.04081 and 0.43675772011205416 147s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s Adding _refln.form_factor_table, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda'] 147s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 147s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 147s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy'] 147s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 147s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 147s Executing function for _atom_site.site_symmetry_multiplicity: 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 147s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 147s Executing function for _atom_site.fract_xyz: 147s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 147s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 147s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 147s Function passed variables 0.5505 0.6374 0.1605 147s Function passed variables 0.4009 0.5162 0.229 147s Function passed variables 0.2501 0.5707 0.6014 147s Function passed variables 0.417 0.693 0.4954 147s Function passed variables 0.3145 0.6704 0.6425 147s Function passed variables 0.2789 0.7488 0.8378 147s Function passed variables 0.3417 0.8529 0.8859 147s Function passed variables 0.4445 0.8778 0.7425 147s Function passed variables 0.4797 0.7975 0.5487 147s Function passed variables 0.4549 0.6092 0.2873 147s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 147s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Function passed variables [0.5505, 0.6374, 0.1605] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.operation_xyz'] 147s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 147s Aliases for _space_group_symop.r: [] 147s Executing function for _space_group_symop.r: 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 147s Aliases for _space_group_symop.seitz_matrix: [] 147s Executing function for _space_group_symop.seitz_matrix: 147s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s Function passed variables '+x,+y,+z' 147s Multiply 1 and 1 147s Multiply 1 and 1 147s Multiply 1 and 1 147s Function passed variables '1/2-x,1/2+y,-z' 147s Multiply 1 and 1 147s Multiply -1 and 1 147s Multiply 1 and 1 147s Multiply 1 and 1 147s Multiply -1 and 1 147s Function passed variables '-x,-y,-z' 147s Multiply -1 and 1 147s Multiply -1 and 1 147s Multiply -1 and 1 147s Function passed variables '1/2+x,1/2-y,+z' 147s Multiply 1 and 1 147s Multiply 1 and 1 147s Multiply 1 and 1 147s Multiply -1 and 1 147s Multiply 1 and 1 147s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 147s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 147s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 147s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 147s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 147s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 147s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 147s Aliases for _space_group_symop.t: [] 147s Executing function for _space_group_symop.t: 147s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 147s Function passed variables array([[1., 0., 0., 0.], 147s [0., 1., 0., 0.], 147s [0., 0., 1., 0.], 147s [0., 0., 0., 1.]]) 147s Function passed variables array([[-1. , 0. , 0. , 0.5], 147s [ 0. , 1. , 0. , 0.5], 147s [ 0. , 0. , -1. , 0. ], 147s [ 0. , 0. , 0. , 1. ]]) 147s Function passed variables array([[-1., 0., 0., 0.], 147s [ 0., -1., 0., 0.], 147s [ 0., 0., -1., 0.], 147s [ 0., 0., 0., 1.]]) 147s Function passed variables array([[ 1. , 0. , 0. , 0.5], 147s [ 0. , -1. , 0. , 0.5], 147s [ 0. , 0. , 1. , 0. ], 147s [ 0. , 0. , 0. , 1. ]]) 147s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 147s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 147s Aliases for _space_group.multiplicity: [] 147s Executing function for _space_group.multiplicity: 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Set _space_group.multiplicity to derived value 4 147s Function passed variables [0.4009, 0.5162, 0.229] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.2501, 0.5707, 0.6014] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.417, 0.693, 0.4954] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.3145, 0.6704, 0.6425] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.2789, 0.7488, 0.8378] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.3417, 0.8529, 0.8859] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.4445, 0.8778, 0.7425] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.4797, 0.7975, 0.5487] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables [0.4549, 0.6092, 0.2873] 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.u_iso_or_equiv'] 147s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 147s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 147s Executing function for _atom_site.type_symbol: 147s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s Function passed variables 'o1' 147s Function passed variables 'o2' 147s Function passed variables 'o3' 147s Function passed variables 'c1' 147s Function passed variables 'c2' 147s Function passed variables 'c3' 147s Function passed variables 'c4' 147s Function passed variables 'c5' 147s Function passed variables 'c6' 147s Function passed variables 'c7' 147s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv'] 147s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 147s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 147s Executing function for _atom_type_scat.dispersion: 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s Function passed variables 0.047 0.032 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 147s Aliases for _reflns.apply_dispersion_to_fcalc: [] 147s **Tried pullbacks, obtained for reflns {} 147s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 147s Function passed variables 0.017 0.009 147s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 147s Function passed variables 0.0 0.0 147s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 147s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4'] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value False value [0.3239, 0.5687, 3.14236] 147s Turning [0.3239, 0.5687, 3.14236] into string 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (4.072055605205534+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 147s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 147s Executing function for _atom_site.tensor_beta: 147s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 147s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 147s Function passed variables 'o1' 'uani' 0.035 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.U_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 147s Aliases for _atom_site_aniso.matrix_u: [] 147s Executing function for _atom_site_aniso.matrix_u: 147s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 147s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 147s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 147s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 147s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 147s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 147s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 147s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 147s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 147s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 147s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 147s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 147s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 147s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 147s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 147s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 147s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12'] 147s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 147s Aliases for _cell.convert_uij_to_betaij: [] 147s Executing function for _cell.convert_uij_to_betaij: 147s Multiply 1.4142 and 3.141592653589793 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 147s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 147s Executing function for _cell.reciprocal_length_a: 147s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 147s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 147s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 147s Executing function for _cell.reciprocal_length_b: 147s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 147s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 147s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 147s Executing function for _cell.reciprocal_length_c: 147s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 147s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 147s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 147s [0. , 0.08920574, 0. ], 147s [0. , 0. , 0.20327278]]) 147s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Multiply matrix([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 147s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 147s [-0.00317061, 0.01307879, -0.00277429], 147s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'o2' 'uiso' 0.033 None 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 147s Aliases for _cell.convert_uiso_to_uij: [] 147s Executing function for _cell.convert_uiso_to_uij: 147s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 147s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 147s Executing function for _cell.reciprocal_angle_beta: 147s _cell.angle_alpha: is_value False provide_value True value '90.00000' 147s _cell.angle_gamma: is_value False provide_value True value '90.00000' 147s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 147s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 147s _cell.angle_alpha: is_value False provide_value True value '90.00000' 147s _cell.angle_gamma: is_value False provide_value True value '90.00000' 147s Multiply 1.0 and 1.0 147s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 147s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 147s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 147s Executing function for _cell.reciprocal_angle_alpha: 147s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 147s _cell.angle_gamma: is_value False provide_value True value '90.00000' 147s Multiply -0.014539825647274367 and 6.123233995736766e-17 147s _cell.angle_alpha: is_value False provide_value True value '90.00000' 147s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 147s _cell.angle_gamma: is_value False provide_value True value '90.00000' 147s Multiply 0.9998942911478927 and 1.0 147s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 147s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 147s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 147s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 147s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 147s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 147s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 147s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 147s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 147s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'o3' 'uani' 0.043 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 147s [-0.003, 0.033, -0.007], 147s [ 0.018, -0.007, 0.064]]) 147s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 147s [-0.00118898, 0.01307879, -0.00277429], 147s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c1' 'uani' 0.029 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 147s [ 0. , 0.036, -0.004], 147s [ 0.005, -0.004, 0.023]]) 147s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 147s [ 0. , 0.01426777, -0.00158531], 147s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c2' 'uani' 0.031 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 147s [ 0.003, 0.032, -0.007], 147s [ 0.003, -0.007, 0.035]]) 147s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 147s [ 0.00118898, 0.01268246, -0.00277429], 147s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c3' 'uani' 0.04 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 147s [ 0.011, 0.041, -0.01 ], 147s [ 0.003, -0.01 , 0.035]]) 147s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 147s [ 0.0043596 , 0.0162494 , -0.00396327], 147s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c4' 'uani' 0.045 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 147s [ 0.014, 0.034, -0.01 ], 147s [-0.006, -0.01 , 0.045]]) 147s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 147s [ 0.00554858, 0.01347511, -0.00396327], 147s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c5' 'uani' 0.045 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 147s [ 0.011, 0.042, -0.01 ], 147s [-0.002, -0.01 , 0.035]]) 147s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 147s [ 0.0043596 , 0.01664573, -0.00396327], 147s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c6' 'uani' 0.038 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 147s [ 0.003, 0.026, -0.005], 147s [-0.002, -0.005, 0.044]]) 147s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 147s [ 0.00118898, 0.0103045 , -0.00198163], 147s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Function passed variables 'c7' 'uani' 0.029 None 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22'] 147s _atom_site_aniso.matrix_U: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 147s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 147s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 147s Multiply array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 147s [ 0.005, 0.028, -0.002], 147s [ 0.006, -0.002, 0.031]]) 147s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 147s [ 0.00198163, 0.01109715, -0.00079265], 147s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 147s [0. , 0.39632687, 0. ], 147s [0. , 0. , 0.90310853]]) 147s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv'] 147s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 147s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 147s Aliases for _space_group_symop.rt: [] 147s Executing function for _space_group_symop.rt: 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Function passed variables array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Function passed variables array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Function passed variables array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Function passed variables array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 147s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 147s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 147s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 147s Multiply 6.283185307179586 and 0.48150000000000004 147s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 147s Multiply 6.283185307179586 and -0.48150000000000004 147s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 147s Multiply 6.283185307179586 and -0.48150000000000004 147s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 147s Multiply 6.283185307179586 and 0.48150000000000004 147s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (4.072055605205534+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 147s Multiply 6.283185307179586 and 0.687 147s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 147s Multiply 6.283185307179586 and -0.687 147s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 147s Multiply 6.283185307179586 and -0.687 147s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 147s Multiply 6.283185307179586 and 0.687 147s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (4.072055605205534+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.625134479785285 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 147s Multiply 6.283185307179586 and 1.8042000000000002 147s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.625134479785285 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 147s Multiply 6.283185307179586 and -1.8042000000000002 147s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.625134479785285 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 147s Multiply 6.283185307179586 and -1.8042000000000002 147s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 147s Multiply (16.288222420822137+0.128j) and 0.625134479785285 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 147s Multiply 6.283185307179586 and 1.8042000000000002 147s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 147s Multiply 6.283185307179586 and 1.4862 147s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 147s Multiply 6.283185307179586 and -1.4862 147s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 147s Multiply 6.283185307179586 and -1.4862 147s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 147s Multiply 6.283185307179586 and 1.4862 147s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 147s Multiply 6.283185307179586 and 1.9274999999999998 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 147s Multiply 6.283185307179586 and -1.9274999999999998 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 147s Multiply 6.283185307179586 and -1.9274999999999998 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 147s Multiply 6.283185307179586 and 1.9274999999999998 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 147s Multiply 6.283185307179586 and 2.5134 147s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 147s Multiply 6.283185307179586 and -2.5134 147s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 147s Multiply 6.283185307179586 and -2.5134 147s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 147s Multiply 6.283185307179586 and 2.5134 147s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 147s Multiply 6.283185307179586 and 2.6577 147s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 147s Multiply 6.283185307179586 and -2.6577 147s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 147s Multiply 6.283185307179586 and -2.6577 147s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 147s Multiply 6.283185307179586 and 2.6577 147s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 147s Multiply 6.283185307179586 and 2.2275 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 147s Multiply 6.283185307179586 and -2.2275 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 147s Multiply 6.283185307179586 and -2.2275 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 147s Multiply 6.283185307179586 and 2.2275 147s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 147s Multiply 6.283185307179586 and 1.6461 147s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 147s Multiply 6.283185307179586 and -1.6461 147s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 147s Multiply 6.283185307179586 and -1.6461 147s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 147s Multiply 6.283185307179586 and 1.6461 147s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (2.4740406130885555+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 147s Multiply 6.283185307179586 and 0.8619 147s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 147s Multiply 6.283185307179586 and -0.8619 147s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 147s Multiply 6.283185307179586 and -0.8619 147s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 147s Multiply -1 and array([0, 0, 3]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 147s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 147s Multiply 6.283185307179586 and 0.8619 147s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 147s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.136183774059499+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 147s Multiply 6.283185307179586 and 0.7978999999999999 147s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 147s Multiply 6.283185307179586 and 0.9769 147s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 147s Multiply 6.283185307179586 and -0.7978999999999999 147s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 147s Multiply 6.283185307179586 and 0.023100000000000037 147s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.136183774059499+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 147s Multiply 6.283185307179586 and 0.7452 147s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 147s Multiply 6.283185307179586 and 0.7872 147s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 147s Multiply 6.283185307179586 and -0.7452 147s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 147s Multiply 6.283185307179586 and 0.21280000000000002 147s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.136183774059499+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 147s Multiply 6.283185307179586 and 1.1721 147s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 147s Multiply 6.283185307179586 and 0.46929999999999994 147s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 147s Multiply 6.283185307179586 and -1.1721 147s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 147s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 147s Multiply 6.283185307179586 and 0.5307000000000001 147s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 147s Multiply 6.283185307179586 and 1.1884 147s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 147s Multiply 6.283185307179586 and 0.6976 147s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 147s Multiply 6.283185307179586 and -1.1884 147s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 147s Multiply 6.283185307179586 and 0.30240000000000006 147s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 147s Multiply 6.283185307179586 and 1.3129 147s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 147s Multiply 6.283185307179586 and 0.5278999999999999 147s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 147s Multiply 6.283185307179586 and -1.3129 147s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 147s Multiply 6.283185307179586 and 0.47209999999999996 147s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 147s Multiply 6.283185307179586 and 1.5866 147s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.958730971732089 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 147s Multiply 6.283185307179586 and 0.41100000000000014 147s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 147s Multiply 6.283185307179586 and -1.5866 147s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.958730971732089 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 147s Multiply 6.283185307179586 and 0.589 147s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 147s Multiply 6.283185307179586 and 1.7388 147s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 147s Multiply 6.283185307179586 and 0.46699999999999997 147s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 147s Multiply 6.283185307179586 and -1.7388 147s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 147s Multiply 6.283185307179586 and 0.533 147s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.972403145927135 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 147s Multiply 6.283185307179586 and 1.6203 147s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 147s Multiply 6.283185307179586 and 0.6353000000000001 147s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.972403145927135 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 147s Multiply 6.283185307179586 and -1.6203 147s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 147s Multiply 6.283185307179586 and 0.3647 147s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 147s Multiply 6.283185307179586 and 1.3462 147s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 147s Multiply 6.283185307179586 and 0.7487999999999999 147s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 147s Multiply 6.283185307179586 and -1.3462 147s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 147s Multiply 6.283185307179586 and 0.2512 147s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.954241951340578+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 147s Multiply 6.283185307179586 and 0.8965 147s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 147s Multiply 6.283185307179586 and 0.8219 147s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 147s Multiply 6.283185307179586 and -0.8965 147s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 147s Multiply -1 and array([0, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 147s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 147s Multiply 6.283185307179586 and 0.17810000000000004 147s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 147s _space_group.multiplicity: is_value True provide_value True value 4 147s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 147s names in cat = {'_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.fract_y_su', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site_aniso.B_12', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.disorder_group', '_atom_site.label_component_3', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_23_su'} 147s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_z', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.tensor_beta', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'] 147s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.0055715899384134+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 147s Multiply 6.283185307179586 and 1.3484 147s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 147s Multiply 6.283185307179586 and 0.9264 147s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 147s Multiply 6.283185307179586 and -1.3484 147s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 147s [-0.00122291, 0.00518347, -0.00250548], 147s [ 0.00592163, -0.00250548, 0.03507102]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 147s Multiply 6.283185307179586 and 1.0736 147s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.0055715899384134+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 147s Multiply 6.283185307179586 and 1.1461000000000001 147s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 147s Multiply 6.283185307179586 and 0.8863 147s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 147s Multiply 6.283185307179586 and -1.1461000000000001 147s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 147s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 147s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 147s Multiply 6.283185307179586 and 1.1137000000000001 147s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 147s Multiply 4.0 and (7.0055715899384134+0.032j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 147s Multiply 6.283185307179586 and 1.4222000000000001 147s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 147s Multiply 6.283185307179586 and 0.7192 147s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 147s Multiply 6.283185307179586 and -1.4222000000000001 147s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 147s [-0.00045859, 0.00518347, -0.00250548], 147s [ 0.00626996, -0.00250548, 0.05219872]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 147s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 147s Multiply 6.283185307179586 and 1.2808000000000002 147s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 147s Multiply 6.283185307179586 and 1.6054 147s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.965677067624235 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 147s Multiply 6.283185307179586 and 0.7806 147s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 147s Multiply 6.283185307179586 and -1.6054 147s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 147s [ 0. , 0.0056547 , -0.0014317 ], 147s [ 0.00174166, -0.0014317 , 0.01875892]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.965677067624235 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 147s Multiply 6.283185307179586 and 1.2194 147s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 147s Multiply 6.283185307179586 and 1.6274 147s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 147s Multiply 6.283185307179586 and 0.7133999999999999 147s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 147s Multiply 6.283185307179586 and -1.6274 147s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 147s [ 0.00045859, 0.0050264 , -0.00250548], 147s [ 0.00104499, -0.00250548, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 147s Multiply 6.283185307179586 and 1.2866 147s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 147s Multiply 6.283185307179586 and 1.8655 147s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 147s Multiply 6.283185307179586 and 0.6321000000000002 147s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 147s Multiply 6.283185307179586 and -1.8655 147s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 147s [ 0.00168151, 0.00644007, -0.00357926], 147s [ 0.00104499, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 147s Multiply 6.283185307179586 and 1.3679 147s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 147s Multiply 6.283185307179586 and 2.0805 147s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 147s Multiply 6.283185307179586 and 0.6253000000000001 147s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 147s Multiply 6.283185307179586 and -2.0805 147s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 147s [ 0.0021401 , 0.00534055, -0.00357926], 147s [-0.00208999, -0.00357926, 0.03670223]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 147s Multiply 6.283185307179586 and 1.3747 147s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 147s Multiply 6.283185307179586 and 2.0648 147s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 147s Multiply 6.283185307179586 and 0.6908 147s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 147s Multiply 6.283185307179586 and -2.0648 147s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 147s [ 0.00168151, 0.00659715, -0.00357926], 147s [-0.00069666, -0.00357926, 0.02854618]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 147s Multiply 6.283185307179586 and 1.3092000000000001 147s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 147s Multiply 6.283185307179586 and 1.8259 147s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 147s Multiply 6.283185307179586 and 0.7690999999999999 147s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 147s Multiply 6.283185307179586 and -1.8259 147s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 147s [ 0.00045859, 0.00408395, -0.00178963], 147s [-0.00069666, -0.00178963, 0.03588662]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 147s Multiply 6.283185307179586 and 1.2309 147s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 147s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 147s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 147s Multiply 4.0 and 1.0 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 147s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 147s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 147s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 147s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 147s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 147s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 147s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 147s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 147s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 147s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 147s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 147s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 147s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 147s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 147s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 147s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 147s Multiply 4.0 and (4.815547239854071+0.009j) 147s names in cat = {'_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_description', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 147s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 147s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) 147s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[1., 0., 0.], 147s [0., 1., 0.], 147s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 147s Multiply 6.283185307179586 and 1.3514 147s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., 1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 147s Multiply 6.283185307179586 and 0.8669999999999999 147s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) 147s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 147s Multiply array([[-1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 147s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 147s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 147s Multiply 6.283185307179586 and -1.3514 147s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 147s Multiply -1 and array([1, 1, 1]) 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 147s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 147s [ 0.00076432, 0.0043981 , -0.00071585], 147s [ 0.00208999, -0.00071585, 0.02528376]]) 147s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 147s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 147s [ 0., -1., 0.], 147s [ 0., 0., 1.]]) 147s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 147s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 147s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 149s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]x 149s Multiply array([[ 1., 0., 0.], 149s [ 0., -1., 0.], 149s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 149s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 149s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 149s Multiply 6.283185307179586 and 1.133 149s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 149s _space_group.multiplicity: is_value True provide_value True value 4 149s Adding _refln.f_complex, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'] 149s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 149s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 149s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 149s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 149s Function passed variables (-24.483011935688957-0.14531513873147306j) 149s Function passed variables (-32.10013070476692-0.022105624142555236j) 149s Function passed variables (6.968572973478574+0.03567944175180271j) 149s Adding _refln.f_calc, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.f_complex', '_refln.index_k', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'] 149s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 149s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 149s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 149s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 149s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 149s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 149s CIF_CORE3.0.06 is a DDLm dictionary 149s Import mode All applied to following frames 150s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 150s TEMPL_ATTR1.4.08 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 150s COM_VAL1.4.05 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 150s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 150s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 150s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 150s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 150s Doing full dictionary initialisation 150s Target id: _refln.f_meas 150s Target id: _space_group_symop.rt 150s Target id: _model_site.adp_matrix_beta 150s Found explicit loop category alias: m for model_site 150s Set sub_subject to atom_site 150s Set sub_subject to space_group_symop 150s Target id: geom_bond 150s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 150s 150s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s Target id: _refln.f_calc 150s Target id: _refln.f_squared_calc 150s Target id: _refln.f_squared_meas_su 150s Target id: _diffrn_orient_matrix.ubij 150s Found explicit loop category alias: o for diffrn_orient_matrix 150s Target id: _atom_sites_cartn_transform.mat_23 150s Target id: _diffrn_orient_refln.hkl 150s Found explicit loop category alias: a for diffrn_orient_refln 150s Target id: _geom_hbond.distance_dh 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _cell.convert_uij_to_betaij 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_fract_transform.vector 150s Found explicit loop category alias: t for atom_sites_fract_transform 150s Target id: _model_site.adp_eigen_system 150s Target id: _atom_site.tensor_beta 150s Found explicit loop category alias: a for atom_site 150s Target id: _display_colour.rgb 150s Found explicit loop category alias: c for display_colour 150s Target id: _atom_type.radius_contact 150s Target id: _refln.hkl 150s Found explicit loop category alias: r for refln 150s Target id: _atom_site.fract_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _diffrn_refln.hkl 150s Found explicit loop category alias: a for diffrn_refln 150s Target id: _refine_ls.r_factor_all 150s Target id: _exptl_crystal_face.hkl 150s Found explicit loop category alias: f for exptl_crystal_face 150s Target id: _atom_sites_cartn_transform.mat_21 150s Target id: _cell.vector_a 150s Target id: _space_group_symop.id 150s Target id: _cell.reciprocal_angle_gamma 150s Found explicit loop category alias: c for cell 150s Target id: _refln.f_squared_meas 150s Target id: _refine_ls.f_calc_precision 150s Target id: _atom_site_aniso.matrix_b 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _atom_sites_cartn_transform.mat_33 150s Target id: _refln.f_meas_su 150s Target id: _model_site.type_symbol 150s Target id: _geom_angle.value 150s Found explicit loop category alias: a for geom_angle 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _diffrn_reflns.limit_max 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _cell.vector_b 150s Target id: _atom_sites_cartn_transform.mat_32 150s Target id: _cell.vector_c 150s Target id: _reflns.limit_max 150s Found explicit loop category alias: t for reflns 150s Target id: _atom_sites_cartn_transform.matrix 150s Target id: _diffrn_standard_refln.hkl 150s Found explicit loop category alias: d for diffrn_standard_refln 150s Target id: _atom_sites_cartn_transform.mat_12 150s Target id: _atom_type_scat.hi_ang_fox_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _refln.a_calc 150s Target id: _model_site.fract_xyz 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _exptl_crystal.density_diffrn 150s Target id: _cell.reciprocal_vector_b 150s Found explicit loop category alias: c for cell 150s Target id: _refln.a_meas 150s Target id: _cell.reciprocal_length_c 150s Target id: _space_group_symop.r 150s Target id: _diffrn_reflns_transf_matrix.tij 150s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 150s Target id: _atom_site_aniso.type_symbol 150s Target id: _space_group.multiplicity 150s Target id: _model_site.radius_bond 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _cell.reciprocal_vector_a 150s Found explicit loop category alias: c for cell 150s Target id: _space_group.crystal_system 150s Target id: _cell.metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: _geom_hbond.distance_ha 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _model_site.cartn_xyz 150s Found explicit loop category alias: m for model_site 150s Target id: _space_group_symop.t 150s Target id: _atom_type.key 150s Target id: _cell.volume 150s Found explicit loop category alias: c for cell 150s Target id: _cell.reciprocal_vector_c 150s Found explicit loop category alias: c for cell 150s Target id: _atom_type_scat.dispersion_imag 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _geom_hbond.distance_da 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refln.f_complex 150s Found explicit loop category alias: r for refln 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type_scat 150s Target id: _atom_type_scat.dispersion_real 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _refine_diff.density_max 150s Target id: _atom_sites_cartn_transform.mat_13 150s Target id: _atom_site.type_symbol 150s Target id: _cell.reciprocal_orthogonal_matrix 150s Target id: _atom_sites_fract_transform.matrix 150s Found explicit loop category alias: a for atom_sites_fract_transform 150s Target id: geom_angle 150s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d1 = numpy.linalg.norm( v1) 150s 150s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 150s 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s __loop_range3 = [a for a in __loop_range3 if a > j] 150s for k in __loop_range3: 150s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 150s continue 150s 150s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d2 = numpy.linalg.norm( v2) 150s 150s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 150s continue 150s 150s 150s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 150s 150s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 150s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 150s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _refine_diff.density_rms 150s Target id: _cell.atomic_mass 150s Target id: _reflns_shell.d_res_limits 150s Found explicit loop category alias: s for reflns_shell 150s Target id: atom_type 150s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 150s typelist = list() 150s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 150s if type not in typelist: 150s typelist = drel_runtime.aug_append(typelist,type) 150s 150s 150s 150s for type in copy(typelist): 150s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 150s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 150s 150s 150s 150s Target id: _refln.intensity_calc 150s Target id: _refine_diff.density_min 150s Target id: _atom_site.site_symmetry_multiplicity 150s Found explicit loop category alias: a for atom_site 150s Target id: _exptl_crystal.colour 150s Target id: _cell_measurement_refln.hkl 150s Found explicit loop category alias: c for cell_measurement_refln 150s Target id: model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 150s atomlist = list() 150s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 150s 150s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 150s 150s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 150s 150s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 150s 150s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 150s 150s 150s molelist = list() 150s dmin = ciffile['_geom.bond_distance_min'] 150s m = 0 150s n = 0 150s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 150s if m1!=0: 150s continue 150s 150s m = drel_runtime.aug_add(m,1) 150s 150s n = drel_runtime.aug_add(n,1) 150s 150s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 150s 150s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 150s 150s while True: 150s connect = "no" 150s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 150s if m2!=m: 150s continue 150s 150s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 150s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range2: 150s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 150s bxyz,tran = Closest( axyz,a2,ciffile) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 150s 150s if d>dmin and d %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 150s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 150s 150s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_model_site.symop"][__pi2]!='1_555': 150s continue 150s 150s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 150s 150s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 150s 150s label = ciffile["_model_site.label"][__pi2] 150s 150s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range3: 150s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 150s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s tran = list( StarList([i,j,k])) 150s bxyz = drel_runtime.drel_add(axyz,tran) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 150s 150s if dradc: 150s continue 150s 150s 150s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 150s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _cell.reciprocal_length_b 150s Target id: _refln.sin_theta_over_lambda 150s Found explicit loop category alias: r for refln 150s Target id: _refln.phase_calc 150s Target id: _atom_sites_cartn_transform.vector 150s Target id: _reflns.limit_min 150s Found explicit loop category alias: t for reflns 150s Target id: _cell.reciprocal_angle_alpha 150s Found explicit loop category alias: c for cell 150s Target id: _space_group_symop.seitz_matrix 150s Target id: _geom_contact.distance 150s Found explicit loop category alias: c for geom_contact 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _cell.reciprocal_metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: geom_torsion 150s Syntax error at position 1410, line 59191 token =, value = 150s Surrounding text: .atom_site_label_1 = m1.label 150s .atom_site_label_2 *= m2.label 150s .atom_site_label_3 = m3.label 150s 150s Syntax error in method for geom_torsion; leaving as is 150s ("", 'SyntaxError()') 150s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 150s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 150s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 150s tok = call_errorfunc(self.errorfunc, errtoken, self) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 150s r = errorfunc(token) 150s ^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 150s raise SyntaxError 150s None 150s Target id: _exptl_crystal.f_000 150s Target id: _geom_hbond.angle_dha 150s Found explicit loop category alias: a for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _diffrn_reflns.limit_min 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _cell.orthogonal_matrix 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_cartn_transform.mat_11 150s Target id: _atom_sites_cartn_transform.mat_22 150s Target id: _atom_type.number_in_cell 150s Found explicit loop category alias: t for atom_type 150s Target id: _cell.reciprocal_length_a 150s Target id: _atom_sites_cartn_transform.mat_31 150s Target id: _atom_site.cartn_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _atom_type_scat.dispersion 150s Found explicit loop category alias: s for atom_type_scat 150s Target id: _refln.b_meas 150s Target id: _cell.convert_uiso_to_uij 150s Found explicit loop category alias: c for cell 150s Target id: _geom_bond.distance 150s Found explicit loop category alias: b for geom_bond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _cell.reciprocal_angle_beta 150s Found explicit loop category alias: c for cell 150s Target id: _atom_site_aniso.matrix_u 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _refln.form_factor_table 150s Found explicit loop category alias: r for refln 150s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 150s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 150s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 150s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 150s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 150s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 150s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 150s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 150s def AtomType (s,ciffile): 150s m = len( s) 150s n = 1 150s 150s if m>1 and s[1] not in '0123456789': 150s n = 2 150s 150s 150s if m>2 and s[2] in '+-': 150s n = 3 150s 150s 150s if m>3 and s[3] in '+-': 150s n = 4 150s 150s 150s AtomType = s[0:n] 150s 150s 150s return AtomType 150s 150s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 150s def Closest (v,w,ciffile): 150s d = numpy.subtract(v,w) 150s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 150s 150s Closest = list( [drel_runtime.drel_add(v,t),t]) 150s 150s 150s return Closest 150s 150s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 150s def SeitzFromJones (j,ciffile): 150s joneschrs = "123456xyz/,+- " 150s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 150s 150s axis = 0 150s 150s sign = 1 150s 150s inum = 0 150s 150s for i in range(0,numpy.subtract(len( j),1)+1,1): 150s c = j[i] 150s if c not in joneschrs: 150s print( 'illegal char in symmetry xyz') 150s 150s 150s if c==' ': 150s continue 150s 150s 150s if c==',': 150s axis = drel_runtime.aug_add(axis,1) 150s inum = 0 150s 150s sign = 1 150s 150s 150s elif c=='+': 150s sign = drel_runtime.drel_dot(+1,1) 150s 150s elif c=='-': 150s sign = drel_runtime.drel_dot(-1,1) 150s 150s elif c=='x': 150s s[axis,0] = sign 150s 150s elif c=='y': 150s s[axis,1] = sign 150s 150s elif c=='z': 150s s[axis,2] = sign 150s 150s else: 150s if inum==0: 150s m = int( c) 150s 150s if inum==1 and c!='/': 150s print( 'illegal num in symmetry xyz') 150s 150s 150s if inum==2: 150s n = int( c) 150s if n==5: 150s print( 'illegal translation in symmetry xyz') 150s 150s 150s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 150s 150s sign = 1 150s 150s 150s 150s inum = drel_runtime.aug_add(inum,1) 150s 150s 150s 150s 150s 150s SeitzFromJones = s 150s 150s 150s return SeitzFromJones 152s . 152s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 152s def Symop (n,t,ciffile): 152s d = drel_runtime.drel_add(t,5) 152s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 152s 152s 152s return Symop 152s 152s Set sub_subject to space_group_symop 152s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 152s def SymEquiv (c,x,ciffile): 152s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 152s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 152s 152s 152s return SymEquiv 152s 152s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 152s def SymLat (s,ciffile): 152s if s[0]==' ': 152s v = StarList([5,5,5]) 152s 152s else: 152s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 152s 152s SymLat = numpy.subtract(v,5) 152s 152s 152s return SymLat 152s 152s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 152s def SymKey (s,ciffile): 152s if s=='.': 152s n = 1 152s 152s else: 152s n = int( s[0]) 152s 152s SymKey = n 152s 152s 152s return SymKey 152s 152s CIF_CORE3.0.06 is a DDLm dictionary 152s Import mode All applied to following frames 152s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 152s TEMPL_ATTR1.4.08 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 152s COM_VAL1.4.05 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 153s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 153s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 153s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 153s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 153s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 153s Doing full dictionary initialisation 153s Target id: _refln.f_meas 153s Target id: _space_group_symop.rt 153s Target id: _model_site.adp_matrix_beta 153s Found explicit loop category alias: m for model_site 153s Set sub_subject to atom_site 153s Set sub_subject to space_group_symop 153s Target id: geom_bond 153s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 153s dmin = ciffile['_geom.bond_distance_min'] 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for i in __loop_range1: 153s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for j in __loop_range2: 153s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 153s continue 153s 153s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 153s 153s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 153s continue 153s 153s 153s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 153s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 153s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 153s 153s 153s 153s 153s 153s 153s Target id: _refln.f_calc 153s Target id: _refln.f_squared_calc 153s Target id: _refln.f_squared_meas_su 153s Target id: _diffrn_orient_matrix.ubij 153s Found explicit loop category alias: o for diffrn_orient_matrix 153s Target id: _atom_sites_cartn_transform.mat_23 153s Target id: _diffrn_orient_refln.hkl 153s Found explicit loop category alias: a for diffrn_orient_refln 153s Target id: _geom_hbond.distance_dh 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _cell.convert_uij_to_betaij 153s Found explicit loop category alias: c for cell 153s Target id: _atom_sites_fract_transform.vector 153s Found explicit loop category alias: t for atom_sites_fract_transform 153s Target id: _model_site.adp_eigen_system 153s Target id: _atom_site.tensor_beta 153s Found explicit loop category alias: a for atom_site 153s Target id: _display_colour.rgb 153s Found explicit loop category alias: c for display_colour 153s Target id: _atom_type.radius_contact 153s Target id: _refln.hkl 153s Found explicit loop category alias: r for refln 153s Target id: _atom_site.fract_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _diffrn_refln.hkl 153s Found explicit loop category alias: a for diffrn_refln 153s Target id: _refine_ls.r_factor_all 153s Target id: _exptl_crystal_face.hkl 153s Found explicit loop category alias: f for exptl_crystal_face 153s Target id: _atom_sites_cartn_transform.mat_21 153s Target id: _cell.vector_a 153s Target id: _space_group_symop.id 153s Target id: _cell.reciprocal_angle_gamma 153s Found explicit loop category alias: c for cell 153s Target id: _refln.f_squared_meas 153s Target id: _refine_ls.f_calc_precision 153s Target id: _atom_site_aniso.matrix_b 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: _atom_sites_cartn_transform.mat_33 153s Target id: _refln.f_meas_su 153s Target id: _model_site.type_symbol 153s Target id: _geom_angle.value 153s Found explicit loop category alias: a for geom_angle 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _diffrn_reflns.limit_max 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _cell.vector_b 153s Target id: _atom_sites_cartn_transform.mat_32 153s Target id: _cell.vector_c 153s Target id: _reflns.limit_max 153s Found explicit loop category alias: t for reflns 153s Target id: _atom_sites_cartn_transform.matrix 153s Target id: _diffrn_standard_refln.hkl 153s Found explicit loop category alias: d for diffrn_standard_refln 153s Target id: _atom_sites_cartn_transform.mat_12 153s Target id: _atom_type_scat.hi_ang_fox_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _refln.a_calc 153s Target id: _model_site.fract_xyz 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _exptl_crystal.density_diffrn 153s Target id: _cell.reciprocal_vector_b 153s Found explicit loop category alias: c for cell 153s Target id: _refln.a_meas 153s Target id: _cell.reciprocal_length_c 153s Target id: _space_group_symop.r 153s Target id: _diffrn_reflns_transf_matrix.tij 153s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 153s Target id: _atom_site_aniso.type_symbol 153s Target id: _space_group.multiplicity 153s Target id: _model_site.radius_bond 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Target id: _cell.reciprocal_vector_a 153s Found explicit loop category alias: c for cell 153s Target id: _space_group.crystal_system 153s Target id: _cell.metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _geom_hbond.distance_ha 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _model_site.cartn_xyz 153s Found explicit loop category alias: m for model_site 153s Target id: _space_group_symop.t 153s Target id: _atom_type.key 153s Target id: _cell.volume 153s Found explicit loop category alias: c for cell 153s Target id: _cell.reciprocal_vector_c 153s Found explicit loop category alias: c for cell 153s Target id: _atom_type_scat.dispersion_imag 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _geom_hbond.distance_da 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _refln.f_complex 153s Found explicit loop category alias: r for refln 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type_scat 153s Target id: _atom_type_scat.dispersion_real 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _refine_diff.density_max 153s Target id: _atom_sites_cartn_transform.mat_13 153s Target id: _atom_site.type_symbol 153s Target id: _cell.reciprocal_orthogonal_matrix 153s Target id: _atom_sites_fract_transform.matrix 153s Found explicit loop category alias: a for atom_sites_fract_transform 153s Target id: geom_angle 153s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 153s dmin = ciffile['_geom.bond_distance_min'] 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for i in __loop_range1: 153s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for j in __loop_range2: 153s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 153s continue 153s 153s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 153s 153s d1 = numpy.linalg.norm( v1) 153s 153s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 153s continue 153s 153s 153s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 153s 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s __loop_range3 = [a for a in __loop_range3 if a > j] 153s for k in __loop_range3: 153s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 153s continue 153s 153s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 153s 153s d2 = numpy.linalg.norm( v2) 153s 153s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 153s continue 153s 153s 153s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 153s 153s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 153s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 153s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 153s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 153s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 153s 153s 153s 153s 153s 153s 153s 153s 153s Target id: _refine_diff.density_rms 153s Target id: _cell.atomic_mass 153s Target id: _reflns_shell.d_res_limits 153s Found explicit loop category alias: s for reflns_shell 153s Target id: atom_type 153s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 153s typelist = list() 153s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 153s if type not in typelist: 153s typelist = drel_runtime.aug_append(typelist,type) 153s 153s 153s 153s for type in copy(typelist): 153s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 153s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 153s 153s 153s 153s Target id: _refln.intensity_calc 153s Target id: _refine_diff.density_min 153s Target id: _atom_site.site_symmetry_multiplicity 153s Found explicit loop category alias: a for atom_site 153s Target id: _exptl_crystal.colour 153s Target id: _cell_measurement_refln.hkl 153s Found explicit loop category alias: c for cell_measurement_refln 153s Target id: model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 153s atomlist = list() 153s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 153s 153s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 153s 153s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 153s 153s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 153s 153s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 153s 153s 153s molelist = list() 153s dmin = ciffile['_geom.bond_distance_min'] 153s m = 0 153s n = 0 153s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 153s if m1!=0: 153s continue 153s 153s m = drel_runtime.aug_add(m,1) 153s 153s n = drel_runtime.aug_add(n,1) 153s 153s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 153s 153s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 153s 153s while True: 153s connect = "no" 153s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 153s if m2!=m: 153s continue 153s 153s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 153s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_space_group_symop.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for ns in __loop_range2: 153s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 153s bxyz,tran = Closest( axyz,a2,ciffile) 153s 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 153s 153s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 153s 153s if d>dmin and d %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 153s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 153s 153s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_model_site.symop"][__pi2]!='1_555': 153s continue 153s 153s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 153s 153s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 153s 153s label = ciffile["_model_site.label"][__pi2] 153s 153s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_space_group_symop.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s for ns in __loop_range3: 153s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 153s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s tran = list( StarList([i,j,k])) 153s bxyz = drel_runtime.drel_add(axyz,tran) 153s 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 153s 153s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 153s 153s if dradc: 153s continue 153s 153s 153s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 153s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 153s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 153s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 153s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s Target id: _cell.reciprocal_length_b 153s Target id: _refln.sin_theta_over_lambda 153s Found explicit loop category alias: r for refln 153s Target id: _refln.phase_calc 153s Target id: _atom_sites_cartn_transform.vector 153s Target id: _reflns.limit_min 153s Found explicit loop category alias: t for reflns 153s Target id: _cell.reciprocal_angle_alpha 153s Found explicit loop category alias: c for cell 153s Target id: _space_group_symop.seitz_matrix 153s Target id: _geom_contact.distance 153s Found explicit loop category alias: c for geom_contact 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _cell.reciprocal_metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: geom_torsion 153s Syntax error at position 1410, line 65245 token =, value = 153s Surrounding text: .atom_site_label_1 = m1.label 153s .atom_site_label_2 *= m2.label 153s .atom_site_label_3 = m3.label 153s 153s Syntax error in method for geom_torsion; leaving as is 153s ("", 'SyntaxError()') 153s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 153s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 153s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 153s tok = call_errorfunc(self.errorfunc, errtoken, self) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 153s r = errorfunc(token) 153s ^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 153s raise SyntaxError 153s None 153s Target id: _exptl_crystal.f_000 153s Target id: _geom_hbond.angle_dha 153s Found explicit loop category alias: a for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _diffrn_reflns.limit_min 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _cell.orthogonal_matrix 153s Found explicit loop category alias: c for cell 153s Target id: _atom_sites_cartn_transform.mat_11 153s Target id: _atom_sites_cartn_transform.mat_22 153s Target id: _atom_type.number_in_cell 153s Found explicit loop category alias: t for atom_type 153s Target id: _cell.reciprocal_length_a 153s Target id: _atom_sites_cartn_transform.mat_31 153s Target id: _atom_site.cartn_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _atom_type_scat.dispersion 153s Found explicit loop category alias: s for atom_type_scat 153s Target id: _refln.b_meas 153s Target id: _cell.convert_uiso_to_uij 153s Found explicit loop category alias: c for cell 153s Target id: _geom_bond.distance 154s Found explicit loop category alias: b for geom_bond. 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _cell.reciprocal_angle_beta 154s Found explicit loop category alias: c for cell 154s Target id: _atom_site_aniso.matrix_u 154s Found explicit loop category alias: a for atom_site_aniso 154s Target id: _refln.form_factor_table 154s Found explicit loop category alias: r for refln 154s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 154s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 154s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 154s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 154s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 154s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 154s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 154s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 154s def AtomType (s,ciffile): 154s m = len( s) 154s n = 1 154s 154s if m>1 and s[1] not in '0123456789': 154s n = 2 154s 154s 154s if m>2 and s[2] in '+-': 154s n = 3 154s 154s 154s if m>3 and s[3] in '+-': 154s n = 4 154s 154s 154s AtomType = s[0:n] 154s 154s 154s return AtomType 154s 154s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 154s def Closest (v,w,ciffile): 154s d = numpy.subtract(v,w) 154s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 154s 154s Closest = list( [drel_runtime.drel_add(v,t),t]) 154s 154s 154s return Closest 154s 154s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 154s def SeitzFromJones (j,ciffile): 154s joneschrs = "123456xyz/,+- " 154s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 154s 154s axis = 0 154s 154s sign = 1 154s 154s inum = 0 154s 154s for i in range(0,numpy.subtract(len( j),1)+1,1): 154s c = j[i] 154s if c not in joneschrs: 154s print( 'illegal char in symmetry xyz') 154s 154s 154s if c==' ': 154s continue 154s 154s 154s if c==',': 154s axis = drel_runtime.aug_add(axis,1) 154s inum = 0 154s 154s sign = 1 154s 154s 154s elif c=='+': 154s sign = drel_runtime.drel_dot(+1,1) 154s 154s elif c=='-': 154s sign = drel_runtime.drel_dot(-1,1) 154s 154s elif c=='x': 154s s[axis,0] = sign 154s 154s elif c=='y': 154s s[axis,1] = sign 154s 154s elif c=='z': 154s s[axis,2] = sign 154s 154s else: 154s if inum==0: 154s m = int( c) 154s 154s if inum==1 and c!='/': 154s print( 'illegal num in symmetry xyz') 154s 154s 154s if inum==2: 154s n = int( c) 154s if n==5: 154s print( 'illegal translation in symmetry xyz') 154s 154s 154s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 154s 154s sign = 1 154s 154s 154s 154s inum = drel_runtime.aug_add(inum,1) 154s 154s 154s 154s 154s 154s SeitzFromJones = s 154s 154s 154s return SeitzFromJones 154s 154s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 154s def Symop (n,t,ciffile): 154s d = drel_runtime.drel_add(t,5) 154s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 154s 154s 154s return Symop 154s 154s Set sub_subject to space_group_symop 154s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 154s def SymEquiv (c,x,ciffile): 154s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 154s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 154s 154s 154s return SymEquiv 154s 154s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 154s def SymLat (s,ciffile): 154s if s[0]==' ': 154s v = StarList([5,5,5]) 154s 154s else: 154s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 154s 154s SymLat = numpy.subtract(v,5) 154s 154s 154s return SymLat 154s 154s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 154s def SymKey (s,ciffile): 154s if s=='.': 154s n = 1 154s 154s else: 154s n = int( s[0]) 154s 154s SymKey = n 154s 154s 154s return SymKey 154s 154s CIF_CORE3.0.06 is a DDLm dictionary 154s Import mode All applied to following frames 155s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 155s TEMPL_ATTR1.4.08 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 155s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 155s COM_VAL1.4.05 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:[] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{} 155s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 155s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 155s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 155s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 155s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 155s Doing full dictionary initialisation 155s Target id: _refln.f_meas 155s Target id: _space_group_symop.rt 155s Target id: _model_site.adp_matrix_beta 155s Found explicit loop category alias: m for model_site 155s Set sub_subject to atom_site 155s Set sub_subject to space_group_symop 155s Target id: geom_bond 155s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 155s dmin = ciffile['_geom.bond_distance_min'] 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for i in __loop_range1: 155s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for j in __loop_range2: 155s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 155s continue 155s 155s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 155s 155s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 155s continue 155s 155s 155s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 155s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 155s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 155s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 155s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 155s 155s 155s 155s 155s 155s 155s Target id: _refln.f_calc 155s Target id: _refln.f_squared_calc 155s Target id: _refln.f_squared_meas_su 155s Target id: _diffrn_orient_matrix.ubij 155s Found explicit loop category alias: o for diffrn_orient_matrix 155s Target id: _atom_sites_cartn_transform.mat_23 155s Target id: _diffrn_orient_refln.hkl 155s Found explicit loop category alias: a for diffrn_orient_refln 155s Target id: _geom_hbond.distance_dh 155s Found explicit loop category alias: g for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _cell.convert_uij_to_betaij 155s Found explicit loop category alias: c for cell 155s Target id: _atom_sites_fract_transform.vector 155s Found explicit loop category alias: t for atom_sites_fract_transform 155s Target id: _model_site.adp_eigen_system 155s Target id: _atom_site.tensor_beta 155s Found explicit loop category alias: a for atom_site 155s Target id: _display_colour.rgb 155s Found explicit loop category alias: c for display_colour 155s Target id: _atom_type.radius_contact 155s Target id: _refln.hkl 155s Found explicit loop category alias: r for refln 155s Target id: _atom_site.fract_xyz 155s Found explicit loop category alias: a for atom_site 155s Target id: _diffrn_refln.hkl 155s Found explicit loop category alias: a for diffrn_refln 155s Target id: _refine_ls.r_factor_all 155s Target id: _exptl_crystal_face.hkl 155s Found explicit loop category alias: f for exptl_crystal_face 155s Target id: _atom_sites_cartn_transform.mat_21 155s Target id: _cell.vector_a 155s Target id: _space_group_symop.id 155s Target id: _cell.reciprocal_angle_gamma 155s Found explicit loop category alias: c for cell 155s Target id: _refln.f_squared_meas 155s Target id: _refine_ls.f_calc_precision 155s Target id: _atom_site_aniso.matrix_b 155s Found explicit loop category alias: a for atom_site_aniso 155s Target id: _atom_sites_cartn_transform.mat_33 155s Target id: _refln.f_meas_su 155s Target id: _model_site.type_symbol 155s Target id: _geom_angle.value 155s Found explicit loop category alias: a for geom_angle 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _diffrn_reflns.limit_max 155s Found explicit loop category alias: t for diffrn_reflns 155s Target id: _cell.vector_b 155s Target id: _atom_sites_cartn_transform.mat_32 155s Target id: _cell.vector_c 155s Target id: _reflns.limit_max 155s Found explicit loop category alias: t for reflns 155s Target id: _atom_sites_cartn_transform.matrix 155s Target id: _diffrn_standard_refln.hkl 155s Found explicit loop category alias: d for diffrn_standard_refln 155s Target id: _atom_sites_cartn_transform.mat_12 155s Target id: _atom_type_scat.hi_ang_fox_coeffs 155s Found explicit loop category alias: t for atom_type_scat 155s Target id: _refln.a_calc 155s Target id: _model_site.fract_xyz 155s Found explicit loop category alias: m for model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _exptl_crystal.density_diffrn 155s Target id: _cell.reciprocal_vector_b 155s Found explicit loop category alias: c for cell 155s Target id: _refln.a_meas 155s Target id: _cell.reciprocal_length_c 155s Target id: _space_group_symop.r 155s Target id: _diffrn_reflns_transf_matrix.tij 155s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 155s Target id: _atom_site_aniso.type_symbol 155s Target id: _space_group.multiplicity 155s Target id: _model_site.radius_bond 155s Found explicit loop category alias: m for model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s Target id: _cell.reciprocal_vector_a 155s Found explicit loop category alias: c for cell 155s Target id: _space_group.crystal_system 155s Target id: _cell.metric_tensor 155s Found explicit loop category alias: c for cell 155s Target id: _geom_hbond.distance_ha 155s Found explicit loop category alias: g for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _model_site.cartn_xyz 155s Found explicit loop category alias: m for model_site 155s Target id: _space_group_symop.t 155s Target id: _atom_type.key 155s Target id: _cell.volume 155s Found explicit loop category alias: c for cell 155s Target id: _cell.reciprocal_vector_c 155s Found explicit loop category alias: c for cell 155s Target id: _atom_type_scat.dispersion_imag 155s Found explicit loop category alias: q for atom_type_scat 155s Target id: _geom_hbond.distance_da 155s Found explicit loop category alias: g for geom_hbond 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_site 155s Target id: _refln.f_complex 155s Found explicit loop category alias: r for refln 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type_scat 155s Target id: _atom_type_scat.dispersion_real 155s Found explicit loop category alias: q for atom_type_scat 155s Target id: _refine_diff.density_max 155s Target id: _atom_sites_cartn_transform.mat_13 155s Target id: _atom_site.type_symbol 155s Target id: _cell.reciprocal_orthogonal_matrix 155s Target id: _atom_sites_fract_transform.matrix 155s Found explicit loop category alias: a for atom_sites_fract_transform 155s Target id: geom_angle 155s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 155s dmin = ciffile['_geom.bond_distance_min'] 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for i in __loop_range1: 155s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for j in __loop_range2: 155s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 155s continue 155s 155s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 155s 155s d1 = numpy.linalg.norm( v1) 155s 155s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 155s continue 155s 155s 155s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 155s 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range3 = range(len(ciffile[__pycitems[0]])) 155s __loop_range3 = [a for a in __loop_range3 if a > j] 155s for k in __loop_range3: 155s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 155s continue 155s 155s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 155s 155s d2 = numpy.linalg.norm( v2) 155s 155s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 155s continue 155s 155s 155s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 155s 155s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 155s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 155s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 155s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 155s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 155s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 155s 155s 155s 155s 155s 155s 155s 155s 155s Target id: _refine_diff.density_rms 155s Target id: _cell.atomic_mass 155s Target id: _reflns_shell.d_res_limits 155s Found explicit loop category alias: s for reflns_shell 155s Target id: atom_type 155s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 155s typelist = list() 155s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_atom_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 155s if type not in typelist: 155s typelist = drel_runtime.aug_append(typelist,type) 155s 155s 155s 155s for type in copy(typelist): 155s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 155s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 155s 155s 155s 155s Target id: _refln.intensity_calc 155s Target id: _refine_diff.density_min 155s Target id: _atom_site.site_symmetry_multiplicity 155s Found explicit loop category alias: a for atom_site 155s Target id: _exptl_crystal.colour 155s Target id: _cell_measurement_refln.hkl 155s Found explicit loop category alias: c for cell_measurement_refln 155s Target id: model_site 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s Found category used as item tag: subscribing 155s Set sub_subject to atom_type 155s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 155s atomlist = list() 155s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_atom_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 155s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 155s 155s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 155s 155s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 155s 155s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 155s 155s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 155s 155s 155s molelist = list() 155s dmin = ciffile['_geom.bond_distance_min'] 155s m = 0 155s n = 0 155s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 155s if m1!=0: 155s continue 155s 155s m = drel_runtime.aug_add(m,1) 155s 155s n = drel_runtime.aug_add(n,1) 155s 155s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 155s 155s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 155s 155s while True: 155s connect = "no" 155s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 155s if m2!=m: 155s continue 155s 155s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 155s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 155s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_space_group_symop.id'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for ns in __loop_range2: 155s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 155s bxyz,tran = Closest( axyz,a2,ciffile) 155s 155s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 155s 155s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 155s 155s if d>dmin and d %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 155s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 155s 155s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('names in cat -> %s' % repr(__pycitems)) 155s if len(__pycitems)==0: 155s __pydummy = ciffile['_model_site.label'] 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 155s print('After category creation, names in cat ->' + repr(__pycitems)) 155s 155s __loop_range2 = range(len(ciffile[__pycitems[0]])) 155s for __pi2 in __loop_range2: 155s if ciffile["_model_site.symop"][__pi2]!='1_555': 155s continue 155s 155s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 155s 155s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 155s 155s label = ciffile["_model_site.label"][__pi2] 155s 155s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 155s print('names in cat = %s' % repr(__pyallitems)) 155s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('names in cat -> %s' % repr(__pycitems)) 156s if len(__pycitems)==0: 156s __pydummy = ciffile['_space_group_symop.id'] 156s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 156s print('After category creation, names in cat ->' + repr(__pycitems)) 156s 156s __loop_range3 = range(len(ciffile[__pycitems[0]])) 156s for ns in __loop_range3: 156s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 156s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 156s tran = list( StarList([i,j,k])) 156s bxyz = drel_runtime.drel_add(axyz,tran) 156s 156s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 156s 156s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 156s 156s if dradc: 156s continue 156s 156s 156s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 156s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 156s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 156s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 156s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s 156s Target id: _cell.reciprocal_length_b 156s Target id: _refln.sin_theta_over_lambda 156s Found explicit loop category alias: r for refln 156s Target id: _refln.phase_calc 156s Target id: _atom_sites_cartn_transform.vector 156s Target id: _reflns.limit_min 156s Found explicit loop category alias: t for reflns 156s Target id: _cell.reciprocal_angle_alpha 156s Found explicit loop category alias: c for cell 156s Target id: _space_group_symop.seitz_matrix 156s Target id: _geom_contact.distance 156s Found explicit loop category alias: c for geom_contact 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _cell.reciprocal_metric_tensor 156s Found explicit loop category alias: c for cell 156s Target id: geom_torsion 156s Syntax error at position 1410, line 71299 token =, value = 156s Surrounding text: .atom_site_label_1 = m1.label 156s .atom_site_label_2 *= m2.label 156s .atom_site_label_3 = m3.label 156s 156s Syntax error in method for geom_torsion; leaving as is 156s ("", 'SyntaxError()') 156s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 156s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 156s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 156s tok = call_errorfunc(self.errorfunc, errtoken, self) 156s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 156s r = errorfunc(token) 156s ^^^^^^^^^^^^^^^^ 156s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 156s raise SyntaxError 156s None 156s Target id: _exptl_crystal.f_000 156s Target id: _geom_hbond.angle_dha 156s Found explicit loop category alias: a for geom_hbond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _diffrn_reflns.limit_min 156s Found explicit loop category alias: t for diffrn_reflns 156s Target id: _cell.orthogonal_matrix 156s Found explicit loop category alias: c for cell 156s Target id: _atom_sites_cartn_transform.mat_11 156s Target id: _atom_sites_cartn_transform.mat_22 156s Target id: _atom_type.number_in_cell 156s Found explicit loop category alias: t for atom_type 156s Target id: _cell.reciprocal_length_a 156s Target id: _atom_sites_cartn_transform.mat_31 156s Target id: _atom_site.cartn_xyz 156s Found explicit loop category alias: a for atom_site 156s Target id: _atom_type_scat.dispersion 156s Found explicit loop category alias: s for atom_type_scat 156s Target id: _refln.b_meas 156s Target id: _cell.convert_uiso_to_uij 156s Found explicit loop category alias: c for cell 156s Target id: _geom_bond.distance 156s Found explicit loop category alias: b for geom_bond 156s Found category used as item tag: subscribing 156s Set sub_subject to atom_site 156s Target id: _cell.reciprocal_angle_beta 156s Found explicit loop category alias: c for cell 156s Target id: _atom_site_aniso.matrix_u 156s Found explicit loop category alias: a for atom_site_aniso 156s Target id: _refln.form_factor_table 156s Found explicit loop category alias: r for refln 156s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 156s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 156s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 156s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 156s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 156s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 156s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 156s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 156s def AtomType (s,ciffile): 156s m = len( s) 156s n = 1 156s 156s if m>1 and s[1] not in '0123456789': 156s n = 2 156s 156s 156s if m>2 and s[2] in '+-': 156s n = 3 156s 156s 156s if m>3 and s[3] in '+-': 156s n = 4 156s 156s 156s AtomType = s[0:n] 156s 156s 156s return AtomType 156s 156s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 156s def Closest (v,w,ciffile): 156s d = numpy.subtract(v,w) 156s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 156s 156s Closest = list( [drel_runtime.drel_add(v,t),t]) 156s 156s 156s return Closest 156s 156s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 156s def SeitzFromJones (j,ciffile): 156s joneschrs = "123456xyz/,+- " 156s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 156s 156s axis = 0 156s 156s sign = 1 156s 156s inum = 0 156s 156s for i in range(0,numpy.subtract(len( j),1)+1,1): 156s c = j[i] 156s if c not in joneschrs: 156s print( 'illegal char in symmetry xyz') 156s 156s 156s if c==' ': 156s continue 156s 156s 156s if c==',': 156s axis = drel_runtime.aug_add(axis,1) 156s inum = 0 156s 156s sign = 1 156s 156s 156s elif c=='+': 156s sign = drel_runtime.drel_dot(+1,1) 156s 156s elif c=='-': 156s sign = drel_runtime.drel_dot(-1,1) 156s 156s elif c=='x': 156s s[axis,0] = sign 156s 156s elif c=='y': 156s s[axis,1] = sign 156s 156s elif c=='z': 156s s[axis,2] = sign 156s 156s else: 156s if inum==0: 156s m = int( c) 156s 156s if inum==1 and c!='/': 156s print( 'illegal num in symmetry xyz') 156s 156s 156s if inum==2: 156s n = int( c) 156s if n==5: 156s print( 'illegal translation in symmetry xyz') 156s 156s 156s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 156s 156s sign = 1 156s 156s 156s 156s inum = drel_runtime.aug_add(inum,1) 156s 156s 156s 156s 156s 156s SeitzFromJones = s 156s 156s 156s return SeitzFromJones 158s . 158s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 158s def Symop (n,t,ciffile): 158s d = drel_runtime.drel_add(t,5) 158s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 158s 158s 158s return Symop 158s 158s Set sub_subject to space_group_symop 158s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 158s def SymEquiv (c,x,ciffile): 158s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 158s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 158s 158s 158s return SymEquiv 158s 158s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 158s def SymLat (s,ciffile): 158s if s[0]==' ': 158s v = StarList([5,5,5]) 158s 158s else: 158s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 158s 158s SymLat = numpy.subtract(v,5) 158s 158s 158s return SymLat 158s 158s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 158s def SymKey (s,ciffile): 158s if s=='.': 158s n = 1 158s 158s else: 158s n = int( s[0]) 158s 158s SymKey = n 158s 158s 158s return SymKey 158s 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 158s TEMPL_ATTR1.4.08 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 159s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 159s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 159s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 159s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 159s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 159s Doing full dictionary initialisation 159s Target id: _refln.f_meas 159s Target id: _space_group_symop.rt 159s Target id: _model_site.adp_matrix_beta 159s Found explicit loop category alias: m for model_site 159s Set sub_subject to atom_site 159s Set sub_subject to space_group_symop 159s Target id: geom_bond 159s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 159s 159s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s Target id: _refln.f_calc 159s Target id: _refln.f_squared_calc 159s Target id: _refln.f_squared_meas_su 159s Target id: _diffrn_orient_matrix.ubij 159s Found explicit loop category alias: o for diffrn_orient_matrix 159s Target id: _atom_sites_cartn_transform.mat_23 159s Target id: _diffrn_orient_refln.hkl 159s Found explicit loop category alias: a for diffrn_orient_refln 159s Target id: _geom_hbond.distance_dh 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.convert_uij_to_betaij 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_fract_transform.vector 159s Found explicit loop category alias: t for atom_sites_fract_transform 159s Target id: _model_site.adp_eigen_system 159s Target id: _atom_site.tensor_beta 159s Found explicit loop category alias: a for atom_site 159s Target id: _display_colour.rgb 159s Found explicit loop category alias: c for display_colour 159s Target id: _atom_type.radius_contact 159s Target id: _refln.hkl 159s Found explicit loop category alias: r for refln 159s Target id: _atom_site.fract_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _diffrn_refln.hkl 159s Found explicit loop category alias: a for diffrn_refln 159s Target id: _refine_ls.r_factor_all 159s Target id: _exptl_crystal_face.hkl 159s Found explicit loop category alias: f for exptl_crystal_face 159s Target id: _atom_sites_cartn_transform.mat_21 159s Target id: _cell.vector_a 159s Target id: _space_group_symop.id 159s Target id: _cell.reciprocal_angle_gamma 159s Found explicit loop category alias: c for cell 159s Target id: _refln.f_squared_meas 159s Target id: _refine_ls.f_calc_precision 159s Target id: _atom_site_aniso.matrix_b 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _atom_sites_cartn_transform.mat_33 159s Target id: _refln.f_meas_su 159s Target id: _model_site.type_symbol 159s Target id: _geom_angle.value 159s Found explicit loop category alias: a for geom_angle 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _diffrn_reflns.limit_max 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _cell.vector_b 159s Target id: _atom_sites_cartn_transform.mat_32 159s Target id: _cell.vector_c 159s Target id: _reflns.limit_max 159s Found explicit loop category alias: t for reflns 159s Target id: _atom_sites_cartn_transform.matrix 159s Target id: _diffrn_standard_refln.hkl 159s Found explicit loop category alias: d for diffrn_standard_refln 159s Target id: _atom_sites_cartn_transform.mat_12 159s Target id: _atom_type_scat.hi_ang_fox_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _refln.a_calc 159s Target id: _model_site.fract_xyz 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _exptl_crystal.density_diffrn 159s Target id: _cell.reciprocal_vector_b 159s Found explicit loop category alias: c for cell 159s Target id: _refln.a_meas 159s Target id: _cell.reciprocal_length_c 159s Target id: _space_group_symop.r 159s Target id: _diffrn_reflns_transf_matrix.tij 159s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 159s Target id: _atom_site_aniso.type_symbol 159s Target id: _space_group.multiplicity 159s Target id: _model_site.radius_bond 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Target id: _cell.reciprocal_vector_a 159s Found explicit loop category alias: c for cell 159s Target id: _space_group.crystal_system 159s Target id: _cell.metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _geom_hbond.distance_ha 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _model_site.cartn_xyz 159s Found explicit loop category alias: m for model_site 159s Target id: _space_group_symop.t 159s Target id: _atom_type.key 159s Target id: _cell.volume 159s Found explicit loop category alias: c for cell 159s Target id: _cell.reciprocal_vector_c 159s Found explicit loop category alias: c for cell 159s Target id: _atom_type_scat.dispersion_imag 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _geom_hbond.distance_da 159s Found explicit loop category alias: g for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _refln.f_complex 159s Found explicit loop category alias: r for refln 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type_scat 159s Target id: _atom_type_scat.dispersion_real 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _refine_diff.density_max 159s Target id: _atom_sites_cartn_transform.mat_13 159s Target id: _atom_site.type_symbol 159s Target id: _cell.reciprocal_orthogonal_matrix 159s Target id: _atom_sites_fract_transform.matrix 159s Found explicit loop category alias: a for atom_sites_fract_transform 159s Target id: geom_angle 159s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 159s dmin = ciffile['_geom.bond_distance_min'] 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for i in __loop_range1: 159s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for j in __loop_range2: 159s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 159s continue 159s 159s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d1 = numpy.linalg.norm( v1) 159s 159s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 159s continue 159s 159s 159s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 159s 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s __loop_range3 = [a for a in __loop_range3 if a > j] 159s for k in __loop_range3: 159s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 159s continue 159s 159s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 159s 159s d2 = numpy.linalg.norm( v2) 159s 159s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 159s continue 159s 159s 159s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 159s 159s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 159s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 159s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 159s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 159s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _refine_diff.density_rms 159s Target id: _cell.atomic_mass 159s Target id: _reflns_shell.d_res_limits 159s Found explicit loop category alias: s for reflns_shell 159s Target id: atom_type 159s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 159s typelist = list() 159s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 159s if type not in typelist: 159s typelist = drel_runtime.aug_append(typelist,type) 159s 159s 159s 159s for type in copy(typelist): 159s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 159s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 159s 159s 159s 159s Target id: _refln.intensity_calc 159s Target id: _refine_diff.density_min 159s Target id: _atom_site.site_symmetry_multiplicity 159s Found explicit loop category alias: a for atom_site 159s Target id: _exptl_crystal.colour 159s Target id: _cell_measurement_refln.hkl 159s Found explicit loop category alias: c for cell_measurement_refln 159s Target id: model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type 159s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 159s atomlist = list() 159s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_atom_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 159s 159s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 159s 159s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 159s 159s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 159s 159s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 159s 159s 159s molelist = list() 159s dmin = ciffile['_geom.bond_distance_min'] 159s m = 0 159s n = 0 159s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 159s if m1!=0: 159s continue 159s 159s m = drel_runtime.aug_add(m,1) 159s 159s n = drel_runtime.aug_add(n,1) 159s 159s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 159s 159s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 159s 159s while True: 159s connect = "no" 159s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 159s if m2!=m: 159s continue 159s 159s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 159s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 159s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range2: 159s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 159s bxyz,tran = Closest( axyz,a2,ciffile) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 159s 159s if d>dmin and d %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range1 = range(len(ciffile[__pycitems[0]])) 159s for __pi1 in __loop_range1: 159s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 159s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 159s 159s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_model_site.label'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range2 = range(len(ciffile[__pycitems[0]])) 159s for __pi2 in __loop_range2: 159s if ciffile["_model_site.symop"][__pi2]!='1_555': 159s continue 159s 159s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 159s 159s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 159s 159s label = ciffile["_model_site.label"][__pi2] 159s 159s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 159s print('names in cat = %s' % repr(__pyallitems)) 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('names in cat -> %s' % repr(__pycitems)) 159s if len(__pycitems)==0: 159s __pydummy = ciffile['_space_group_symop.id'] 159s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 159s print('After category creation, names in cat ->' + repr(__pycitems)) 159s 159s __loop_range3 = range(len(ciffile[__pycitems[0]])) 159s for ns in __loop_range3: 159s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 159s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 159s tran = list( StarList([i,j,k])) 159s bxyz = drel_runtime.drel_add(axyz,tran) 159s 159s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 159s 159s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 159s 159s if dradc: 159s continue 159s 159s 159s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 159s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 159s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 159s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s 159s Target id: _cell.reciprocal_length_b 159s Target id: _refln.sin_theta_over_lambda 159s Found explicit loop category alias: r for refln 159s Target id: _refln.phase_calc 159s Target id: _atom_sites_cartn_transform.vector 159s Target id: _reflns.limit_min 159s Found explicit loop category alias: t for reflns 159s Target id: _cell.reciprocal_angle_alpha 159s Found explicit loop category alias: c for cell 159s Target id: _space_group_symop.seitz_matrix 159s Target id: _geom_contact.distance 159s Found explicit loop category alias: c for geom_contact 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.reciprocal_metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: geom_torsion 159s Syntax error at position 1410, line 77353 token =, value = 159s Surrounding text: .atom_site_label_1 = m1.label 159s .atom_site_label_2 *= m2.label 159s .atom_site_label_3 = m3.label 159s 159s Syntax error in method for geom_torsion; leaving as is 159s ("", 'SyntaxError()') 159s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 159s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 159s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 159s tok = call_errorfunc(self.errorfunc, errtoken, self) 159s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 159s r = errorfunc(token) 159s ^^^^^^^^^^^^^^^^ 159s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 159s raise SyntaxError 159s None 159s Target id: _exptl_crystal.f_000 159s Target id: _geom_hbond.angle_dha 159s Found explicit loop category alias: a for geom_hbond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _diffrn_reflns.limit_min 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _cell.orthogonal_matrix 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_11 159s Target id: _atom_sites_cartn_transform.mat_22 159s Target id: _atom_type.number_in_cell 159s Found explicit loop category alias: t for atom_type 159s Target id: _cell.reciprocal_length_a 159s Target id: _atom_sites_cartn_transform.mat_31 159s Target id: _atom_site.cartn_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_type_scat.dispersion 159s Found explicit loop category alias: s for atom_type_scat 159s Target id: _refln.b_meas 159s Target id: _cell.convert_uiso_to_uij 159s Found explicit loop category alias: c for cell 159s Target id: _geom_bond.distance 159s Found explicit loop category alias: b for geom_bond 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.reciprocal_angle_beta 159s Found explicit loop category alias: c for cell 159s Target id: _atom_site_aniso.matrix_u 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _refln.form_factor_table 159s Found explicit loop category alias: r for refln 159s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 159s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 159s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 159s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 159s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 159s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 159s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 159s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 159s def AtomType (s,ciffile): 159s m = len( s) 159s n = 1 159s 159s if m>1 and s[1] not in '0123456789': 159s n = 2 159s 159s 159s if m>2 and s[2] in '+-': 159s n = 3 159s 159s 159s if m>3 and s[3] in '+-': 159s n = 4 159s 159s 159s AtomType = s[0:n] 159s 159s 159s return AtomType 159s 159s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 159s def Closest (v,w,ciffile): 159s d = numpy.subtract(v,w) 159s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 159s 159s Closest = list( [drel_runtime.drel_add(v,t),t]) 159s 159s 159s return Closest 159s 159s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 159s def SeitzFromJones (j,ciffile): 159s joneschrs = "123456xyz/,+- " 159s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 159s 159s axis = 0 159s 159s sign = 1 159s 159s inum = 0 159s 159s for i in range(0,numpy.subtract(len( j),1)+1,1): 159s c = j[i] 159s if c not in joneschrs: 159s print( 'illegal char in symmetry xyz') 159s 159s 159s if c==' ': 159s continue 159s 159s 159s if c==',': 159s axis = drel_runtime.aug_add(axis,1) 159s inum = 0 159s 159s sign = 1 159s 159s 159s elif c=='+': 159s sign = drel_runtime.drel_dot(+1,1) 159s 159s elif c=='-': 159s sign = drel_runtime.drel_dot(-1,1) 159s 159s elif c=='x': 159s s[axis,0] = sign 159s 159s elif c=='y': 159s s[axis,1] = sign 159s 159s elif c=='z': 159s s[axis,2] = sign 159s 159s else: 159s if inum==0: 159s m = int( c) 159s 159s if inum==1 and c!='/': 159s print( 'illegal num in symmetry xyz') 159s 159s 159s if inum==2: 159s n = int( c) 159s if n==5: 159s print( 'illegal translation in symmetry xyz') 159s 159s 159s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 159s 159s sign = 1 159s 159s 159s 159s inum = drel_runtime.aug_add(inum,1) 159s 159s 159s 159s 159s 159s SeitzFromJones = s 159s 159s 159s return SeitzFromJones 159s 159s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 159s def Symop (n,t,ciffile): 159s d = drel_runtime.drel_add(t,5) 159s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 159s 159s 159s return Symop 159s 159s Set sub_subject to space_group_symop 159s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 159s def SymEquiv (c,x,ciffile): 159s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 159s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 159s 159s 159s return SymEquiv 159s 159s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 159s def SymLat (s,ciffile): 159s if s[0]==' ': 159s v = StarList([5,5,5]) 159s 159s else: 159s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 159s 159s SymLat = numpy.subtract(v,5) 159s 159s 159s return SymLat 159s 159s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 159s def SymKey (s,ciffile): 159s if s=='.': 159s n = 1 159s 159s else: 159s n = int( s[0]) 159s 159s SymKey = n 159s 159s 159s return SymKey 159s 159s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 159s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 159s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 159s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 159s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 161s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'].s 161s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 161s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 161s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 161s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 161s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 161s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 161s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 161s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 161s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 161s CIF_CORE3.0.06 is a DDLm dictionary 161s Import mode All applied to following frames 161s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 161s TEMPL_ATTR1.4.08 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 161s COM_VAL1.4.05 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 161s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 161s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 161s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 161s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 161s Doing full dictionary initialisation 161s Target id: _refln.f_meas 161s Target id: _space_group_symop.rt 161s Target id: _model_site.adp_matrix_beta 162s Found explicit loop category alias: m for model_site 162s Set sub_subject to atom_site 162s Set sub_subject to space_group_symop 162s Target id: geom_bond 162s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 162s 162s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s Target id: _refln.f_calc 162s Target id: _refln.f_squared_calc 162s Target id: _refln.f_squared_meas_su 162s Target id: _diffrn_orient_matrix.ubij 162s Found explicit loop category alias: o for diffrn_orient_matrix 162s Target id: _atom_sites_cartn_transform.mat_23 162s Target id: _diffrn_orient_refln.hkl 162s Found explicit loop category alias: a for diffrn_orient_refln 162s Target id: _geom_hbond.distance_dh 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _cell.convert_uij_to_betaij 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_fract_transform.vector 162s Found explicit loop category alias: t for atom_sites_fract_transform 162s Target id: _model_site.adp_eigen_system 162s Target id: _atom_site.tensor_beta 162s Found explicit loop category alias: a for atom_site 162s Target id: _display_colour.rgb 162s Found explicit loop category alias: c for display_colour 162s Target id: _atom_type.radius_contact 162s Target id: _refln.hkl 162s Found explicit loop category alias: r for refln 162s Target id: _atom_site.fract_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _diffrn_refln.hkl 162s Found explicit loop category alias: a for diffrn_refln 162s Target id: _refine_ls.r_factor_all 162s Target id: _exptl_crystal_face.hkl 162s Found explicit loop category alias: f for exptl_crystal_face 162s Target id: _atom_sites_cartn_transform.mat_21 162s Target id: _cell.vector_a 162s Target id: _space_group_symop.id 162s Target id: _cell.reciprocal_angle_gamma 162s Found explicit loop category alias: c for cell 162s Target id: _refln.f_squared_meas 162s Target id: _refine_ls.f_calc_precision 162s Target id: _atom_site_aniso.matrix_b 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _atom_sites_cartn_transform.mat_33 162s Target id: _refln.f_meas_su 162s Target id: _model_site.type_symbol 162s Target id: _geom_angle.value 162s Found explicit loop category alias: a for geom_angle 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _diffrn_reflns.limit_max 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _cell.vector_b 162s Target id: _atom_sites_cartn_transform.mat_32 162s Target id: _cell.vector_c 162s Target id: _reflns.limit_max 162s Found explicit loop category alias: t for reflns 162s Target id: _atom_sites_cartn_transform.matrix 162s Target id: _diffrn_standard_refln.hkl 162s Found explicit loop category alias: d for diffrn_standard_refln 162s Target id: _atom_sites_cartn_transform.mat_12 162s Target id: _atom_type_scat.hi_ang_fox_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: _refln.a_calc 162s Target id: _model_site.fract_xyz 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _exptl_crystal.density_diffrn 162s Target id: _cell.reciprocal_vector_b 162s Found explicit loop category alias: c for cell 162s Target id: _refln.a_meas 162s Target id: _cell.reciprocal_length_c 162s Target id: _space_group_symop.r 162s Target id: _diffrn_reflns_transf_matrix.tij 162s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 162s Target id: _atom_site_aniso.type_symbol 162s Target id: _space_group.multiplicity 162s Target id: _model_site.radius_bond 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _cell.reciprocal_vector_a 162s Found explicit loop category alias: c for cell 162s Target id: _space_group.crystal_system 162s Target id: _cell.metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _geom_hbond.distance_ha 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _model_site.cartn_xyz 162s Found explicit loop category alias: m for model_site 162s Target id: _space_group_symop.t 162s Target id: _atom_type.key 162s Target id: _cell.volume 162s Found explicit loop category alias: c for cell 162s Target id: _cell.reciprocal_vector_c 162s Found explicit loop category alias: c for cell 162s Target id: _atom_type_scat.dispersion_imag 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _geom_hbond.distance_da 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refln.f_complex 162s Found explicit loop category alias: r for refln 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type_scat 162s Target id: _atom_type_scat.dispersion_real 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _refine_diff.density_max 162s Target id: _atom_sites_cartn_transform.mat_13 162s Target id: _atom_site.type_symbol 162s Target id: _cell.reciprocal_orthogonal_matrix 162s Target id: _atom_sites_fract_transform.matrix 162s Found explicit loop category alias: a for atom_sites_fract_transform 162s Target id: geom_angle 162s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d1 = numpy.linalg.norm( v1) 162s 162s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 162s 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s __loop_range3 = [a for a in __loop_range3 if a > j] 162s for k in __loop_range3: 162s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 162s continue 162s 162s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d2 = numpy.linalg.norm( v2) 162s 162s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 162s continue 162s 162s 162s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 162s 162s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 162s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 162s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _refine_diff.density_rms 162s Target id: _cell.atomic_mass 162s Target id: _reflns_shell.d_res_limits 162s Found explicit loop category alias: s for reflns_shell 162s Target id: atom_type 162s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 162s typelist = list() 162s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 162s if type not in typelist: 162s typelist = drel_runtime.aug_append(typelist,type) 162s 162s 162s 162s for type in copy(typelist): 162s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 162s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 162s 162s 162s 162s Target id: _refln.intensity_calc 162s Target id: _refine_diff.density_min 162s Target id: _atom_site.site_symmetry_multiplicity 162s Found explicit loop category alias: a for atom_site 162s Target id: _exptl_crystal.colour 162s Target id: _cell_measurement_refln.hkl 162s Found explicit loop category alias: c for cell_measurement_refln 162s Target id: model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 162s atomlist = list() 162s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 162s 162s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 162s 162s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 162s 162s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 162s 162s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 162s 162s 162s molelist = list() 162s dmin = ciffile['_geom.bond_distance_min'] 162s m = 0 162s n = 0 162s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 162s if m1!=0: 162s continue 162s 162s m = drel_runtime.aug_add(m,1) 162s 162s n = drel_runtime.aug_add(n,1) 162s 162s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 162s 162s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 162s 162s while True: 162s connect = "no" 162s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 162s if m2!=m: 162s continue 162s 162s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 162s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range2: 162s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 162s bxyz,tran = Closest( axyz,a2,ciffile) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 162s 162s if d>dmin and d %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 162s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 162s 162s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for __pi2 in __loop_range2: 162s if ciffile["_model_site.symop"][__pi2]!='1_555': 162s continue 162s 162s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 162s 162s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 162s 162s label = ciffile["_model_site.label"][__pi2] 162s 162s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range3: 162s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 162s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s tran = list( StarList([i,j,k])) 162s bxyz = drel_runtime.drel_add(axyz,tran) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 162s 162s if dradc: 162s continue 162s 162s 162s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 162s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _cell.reciprocal_length_b 162s Target id: _refln.sin_theta_over_lambda 162s Found explicit loop category alias: r for refln 162s Target id: _refln.phase_calc 162s Target id: _atom_sites_cartn_transform.vector 162s Target id: _reflns.limit_min 162s Found explicit loop category alias: t for reflns 162s Target id: _cell.reciprocal_angle_alpha 162s Found explicit loop category alias: c for cell 162s Target id: _space_group_symop.seitz_matrix 162s Target id: _geom_contact.distance 162s Found explicit loop category alias: c for geom_contact 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _cell.reciprocal_metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: geom_torsion 162s Syntax error at position 1410, line 83407 token =, value = 162s Surrounding text: .atom_site_label_1 = m1.label 162s .atom_site_label_2 *= m2.label 162s .atom_site_label_3 = m3.label 162s 162s Syntax error in method for geom_torsion; leaving as is 162s ("", 'SyntaxError()') 162s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 162s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 162s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 162s tok = call_errorfunc(self.errorfunc, errtoken, self) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 162s r = errorfunc(token) 162s ^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 162s raise SyntaxError 162s None 162s Target id: _exptl_crystal.f_000 162s Target id: _geom_hbond.angle_dha 162s Found explicit loop category alias: a for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _diffrn_reflns.limit_min 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _cell.orthogonal_matrix 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_cartn_transform.mat_11 162s Target id: _atom_sites_cartn_transform.mat_22 162s Target id: _atom_type.number_in_cell 162s Found explicit loop category alias: t for atom_type 162s Target id: _cell.reciprocal_length_a 162s Target id: _atom_sites_cartn_transform.mat_31 162s Target id: _atom_site.cartn_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _atom_type_scat.dispersion 162s Found explicit loop category alias: s for atom_type_scat 162s Target id: _refln.b_meas 162s Target id: _cell.convert_uiso_to_uij 162s Found explicit loop category alias: c for cell 162s Target id: _geom_bond.distance 162s Found explicit loop category alias: b for geom_bond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _cell.reciprocal_angle_beta 162s Found explicit loop category alias: c for cell 162s Target id: _atom_site_aniso.matrix_u 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _refln.form_factor_table 162s Found explicit loop category alias: r for refln 162s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 162s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 162s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 162s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 162s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 162s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 162s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 162s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 162s def AtomType (s,ciffile): 162s m = len( s) 162s n = 1 162s 162s if m>1 and s[1] not in '0123456789': 162s n = 2 162s 162s 162s if m>2 and s[2] in '+-': 162s n = 3 162s 162s 162s if m>3 and s[3] in '+-': 162s n = 4 162s 162s 162s AtomType = s[0:n] 162s 162s 162s return AtomType 162s 162s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 162s def Closest (v,w,ciffile): 162s d = numpy.subtract(v,w) 162s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 162s 162s Closest = list( [drel_runtime.drel_add(v,t),t]) 162s 162s 162s return Closest 162s 162s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 162s def SeitzFromJones (j,ciffile): 162s joneschrs = "123456xyz/,+- " 162s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 162s 162s axis = 0 162s 162s sign = 1 162s 162s inum = 0 162s 162s for i in range(0,numpy.subtract(len( j),1)+1,1): 162s c = j[i] 162s if c not in joneschrs: 162s print( 'illegal char in symmetry xyz') 162s 162s 162s if c==' ': 162s continue 162s 162s 162s if c==',': 162s axis = drel_runtime.aug_add(axis,1) 162s inum = 0 162s 162s sign = 1 162s 162s 162s elif c=='+': 162s sign = drel_runtime.drel_dot(+1,1) 162s 162s elif c=='-': 162s sign = drel_runtime.drel_dot(-1,1) 162s 162s elif c=='x': 162s s[axis,0] = sign 162s 162s elif c=='y': 162s s[axis,1] = sign 162s 162s elif c=='z': 162s s[axis,2] = sign 162s 162s else: 162s if inum==0: 162s m = int( c) 162s 162s if inum==1 and c!='/': 162s print( 'illegal num in symmetry xyz') 162s 162s 162s if inum==2: 162s n = int( c) 162s if n==5: 162s print( 'illegal translation in symmetry xyz') 162s 162s 162s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 162s 162s sign = 1 162s 162s 162s 162s inum = drel_runtime.aug_add(inum,1) 162s 162s 162s 162s 162s 162s SeitzFromJones = s 162s 162s 162s return SeitzFromJones 162s 162s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 162s def Symop (n,t,ciffile): 162s d = drel_runtime.drel_add(t,5) 162s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 162s 162s 162s return Symop 162s 162s Set sub_subject to space_group_symop 162s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 162s def SymEquiv (c,x,ciffile): 162s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 162s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 162s 162s 162s return SymEquiv 162s 162s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 162s def SymLat (s,ciffile): 162s if s[0]==' ': 162s v = StarList([5,5,5]) 162s 162s else: 162s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 162s 162s SymLat = numpy.subtract(v,5) 162s 162s 162s return SymLat 162s 162s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 162s def SymKey (s,ciffile): 162s if s=='.': 162s n = 1 162s 162s else: 162s n = int( s[0]) 162s 162s SymKey = n 162s 162s 162s return SymKey 162s 162s All recursive calls will set allow_defaults to False 162s Recursion watch: call stack: ['_atom_type.radius_bond'] 162s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 162s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 162s All recursive calls will set allow_defaults to True 162s Recursion watch: call stack: ['_atom_type.radius_bond'] 162s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 162s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 162s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 162s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 164s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']. 164s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 164s Turning [0.74, 0.77, 0.37] into string 164s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 164s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 164s CIF_CORE3.0.06 is a DDLm dictionary 164s Import mode All applied to following frames 164s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 164s TEMPL_ATTR1.4.08 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 164s COM_VAL1.4.05 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 165s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 165s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 165s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 165s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 165s Doing full dictionary initialisation 165s Target id: _refln.f_meas 165s Target id: _space_group_symop.rt 165s Target id: _model_site.adp_matrix_beta 165s Found explicit loop category alias: m for model_site 165s Set sub_subject to atom_site 165s Set sub_subject to space_group_symop 165s Target id: geom_bond 165s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 165s dmin = ciffile['_geom.bond_distance_min'] 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 165s 165s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s Target id: _refln.f_calc 165s Target id: _refln.f_squared_calc 165s Target id: _refln.f_squared_meas_su 165s Target id: _diffrn_orient_matrix.ubij 165s Found explicit loop category alias: o for diffrn_orient_matrix 165s Target id: _atom_sites_cartn_transform.mat_23 165s Target id: _diffrn_orient_refln.hkl 165s Found explicit loop category alias: a for diffrn_orient_refln 165s Target id: _geom_hbond.distance_dh 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _cell.convert_uij_to_betaij 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_fract_transform.vector 165s Found explicit loop category alias: t for atom_sites_fract_transform 165s Target id: _model_site.adp_eigen_system 165s Target id: _atom_site.tensor_beta 165s Found explicit loop category alias: a for atom_site 165s Target id: _display_colour.rgb 165s Found explicit loop category alias: c for display_colour 165s Target id: _atom_type.radius_contact 165s Target id: _refln.hkl 165s Found explicit loop category alias: r for refln 165s Target id: _atom_site.fract_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _diffrn_refln.hkl 165s Found explicit loop category alias: a for diffrn_refln 165s Target id: _refine_ls.r_factor_all 165s Target id: _exptl_crystal_face.hkl 165s Found explicit loop category alias: f for exptl_crystal_face 165s Target id: _atom_sites_cartn_transform.mat_21 165s Target id: _cell.vector_a 165s Target id: _space_group_symop.id 165s Target id: _cell.reciprocal_angle_gamma 165s Found explicit loop category alias: c for cell 165s Target id: _refln.f_squared_meas 165s Target id: _refine_ls.f_calc_precision 165s Target id: _atom_site_aniso.matrix_b 165s Found explicit loop category alias: a for atom_site_aniso 165s Target id: _atom_sites_cartn_transform.mat_33 165s Target id: _refln.f_meas_su 165s Target id: _model_site.type_symbol 165s Target id: _geom_angle.value 165s Found explicit loop category alias: a for geom_angle 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _diffrn_reflns.limit_max 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _cell.vector_b 165s Target id: _atom_sites_cartn_transform.mat_32 165s Target id: _cell.vector_c 165s Target id: _reflns.limit_max 165s Found explicit loop category alias: t for reflns 165s Target id: _atom_sites_cartn_transform.matrix 165s Target id: _diffrn_standard_refln.hkl 165s Found explicit loop category alias: d for diffrn_standard_refln 165s Target id: _atom_sites_cartn_transform.mat_12 165s Target id: _atom_type_scat.hi_ang_fox_coeffs 165s Found explicit loop category alias: t for atom_type_scat 165s Target id: _refln.a_calc 165s Target id: _model_site.fract_xyz 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _exptl_crystal.density_diffrn 165s Target id: _cell.reciprocal_vector_b 165s Found explicit loop category alias: c for cell 165s Target id: _refln.a_meas 165s Target id: _cell.reciprocal_length_c 165s Target id: _space_group_symop.r 165s Target id: _diffrn_reflns_transf_matrix.tij 165s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 165s Target id: _atom_site_aniso.type_symbol 165s Target id: _space_group.multiplicity 165s Target id: _model_site.radius_bond 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Target id: _cell.reciprocal_vector_a 165s Found explicit loop category alias: c for cell 165s Target id: _space_group.crystal_system 165s Target id: _cell.metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: _geom_hbond.distance_ha 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _model_site.cartn_xyz 165s Found explicit loop category alias: m for model_site 165s Target id: _space_group_symop.t 165s Target id: _atom_type.key 165s Target id: _cell.volume 165s Found explicit loop category alias: c for cell 165s Target id: _cell.reciprocal_vector_c 165s Found explicit loop category alias: c for cell 165s Target id: _atom_type_scat.dispersion_imag 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _geom_hbond.distance_da 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refln.f_complex 165s Found explicit loop category alias: r for refln 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type_scat 165s Target id: _atom_type_scat.dispersion_real 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _refine_diff.density_max 165s Target id: _atom_sites_cartn_transform.mat_13 165s Target id: _atom_site.type_symbol 165s Target id: _cell.reciprocal_orthogonal_matrix 165s Target id: _atom_sites_fract_transform.matrix 165s Found explicit loop category alias: a for atom_sites_fract_transform 165s Target id: geom_angle 165s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 165s dmin = ciffile['_geom.bond_distance_min'] 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d1 = numpy.linalg.norm( v1) 165s 165s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 165s 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s __loop_range3 = [a for a in __loop_range3 if a > j] 165s for k in __loop_range3: 165s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 165s continue 165s 165s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d2 = numpy.linalg.norm( v2) 165s 165s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 165s continue 165s 165s 165s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 165s 165s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 165s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 165s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s Target id: _refine_diff.density_rms 165s Target id: _cell.atomic_mass 165s Target id: _reflns_shell.d_res_limits 165s Found explicit loop category alias: s for reflns_shell 165s Target id: atom_type 165s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 165s typelist = list() 165s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 165s if type not in typelist: 165s typelist = drel_runtime.aug_append(typelist,type) 165s 165s 165s 165s for type in copy(typelist): 165s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 165s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 165s 165s 165s 165s Target id: _refln.intensity_calc 165s Target id: _refine_diff.density_min 165s Target id: _atom_site.site_symmetry_multiplicity 165s Found explicit loop category alias: a for atom_site 165s Target id: _exptl_crystal.colour 165s Target id: _cell_measurement_refln.hkl 165s Found explicit loop category alias: c for cell_measurement_refln 165s Target id: model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 165s atomlist = list() 165s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 165s 165s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 165s 165s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 165s 165s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 165s 165s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 165s 165s 165s molelist = list() 165s dmin = ciffile['_geom.bond_distance_min'] 165s m = 0 165s n = 0 165s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 165s if m1!=0: 165s continue 165s 165s m = drel_runtime.aug_add(m,1) 165s 165s n = drel_runtime.aug_add(n,1) 165s 165s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 165s 165s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 165s 165s while True: 165s connect = "no" 165s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 165s if m2!=m: 165s continue 165s 165s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 165s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range2: 165s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 165s bxyz,tran = Closest( axyz,a2,ciffile) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 165s 165s if d>dmin and d %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 165s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 165s 165s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for __pi2 in __loop_range2: 165s if ciffile["_model_site.symop"][__pi2]!='1_555': 165s continue 165s 165s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 165s 165s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 165s 165s label = ciffile["_model_site.label"][__pi2] 165s 165s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range3: 165s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 165s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s tran = list( StarList([i,j,k])) 165s bxyz = drel_runtime.drel_add(axyz,tran) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 165s 165s if dradc: 165s continue 165s 165s 165s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 165s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s Target id: _cell.reciprocal_length_b 165s Target id: _refln.sin_theta_over_lambda 165s Found explicit loop category alias: r for refln 165s Target id: _refln.phase_calc 165s Target id: _atom_sites_cartn_transform.vector 165s Target id: _reflns.limit_min 165s Found explicit loop category alias: t for reflns 165s Target id: _cell.reciprocal_angle_alpha 165s Found explicit loop category alias: c for cell 165s Target id: _space_group_symop.seitz_matrix 165s Target id: _geom_contact.distance 165s Found explicit loop category alias: c for geom_contact 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _cell.reciprocal_metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: geom_torsion 165s Syntax error at position 1410, line 89461 token =, value = 165s Surrounding text: .atom_site_label_1 = m1.label 165s .atom_site_label_2 *= m2.label 165s .atom_site_label_3 = m3.label 165s 165s Syntax error in method for geom_torsion; leaving as is 165s ("", 'SyntaxError()') 165s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 165s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 165s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 165s tok = call_errorfunc(self.errorfunc, errtoken, self) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 165s r = errorfunc(token) 165s ^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 165s raise SyntaxError 165s None 165s Target id: _exptl_crystal.f_000 165s Target id: _geom_hbond.angle_dha 165s Found explicit loop category alias: a for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _diffrn_reflns.limit_min 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _cell.orthogonal_matrix 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_cartn_transform.mat_11 165s Target id: _atom_sites_cartn_transform.mat_22 165s Target id: _atom_type.number_in_cell 165s Found explicit loop category alias: t for atom_type 165s Target id: _cell.reciprocal_length_a 165s Target id: _atom_sites_cartn_transform.mat_31 165s Target id: _atom_site.cartn_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _atom_type_scat.dispersion 165s Found explicit loop category alias: s for atom_type_scat 165s Target id: _refln.b_meas 165s Target id: _cell.convert_uiso_to_uij 165s Found explicit loop category alias: c for cell 165s Target id: _geom_bond.distance 166s Found explicit loop category alias: b for geom_bond. 166s Found category used as item tag: subscribing 166s Set sub_subject to atom_site 166s Target id: _cell.reciprocal_angle_beta 166s Found explicit loop category alias: c for cell 166s Target id: _atom_site_aniso.matrix_u 166s Found explicit loop category alias: a for atom_site_aniso 166s Target id: _refln.form_factor_table 166s Found explicit loop category alias: r for refln 166s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 166s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 166s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 166s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 166s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 166s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 166s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 166s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 166s def AtomType (s,ciffile): 166s m = len( s) 166s n = 1 166s 166s if m>1 and s[1] not in '0123456789': 166s n = 2 166s 166s 166s if m>2 and s[2] in '+-': 166s n = 3 166s 166s 166s if m>3 and s[3] in '+-': 166s n = 4 166s 166s 166s AtomType = s[0:n] 166s 166s 166s return AtomType 166s 166s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 166s def Closest (v,w,ciffile): 166s d = numpy.subtract(v,w) 166s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 166s 166s Closest = list( [drel_runtime.drel_add(v,t),t]) 166s 166s 166s return Closest 166s 166s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 166s def SeitzFromJones (j,ciffile): 166s joneschrs = "123456xyz/,+- " 166s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 166s 166s axis = 0 166s 166s sign = 1 166s 166s inum = 0 166s 166s for i in range(0,numpy.subtract(len( j),1)+1,1): 166s c = j[i] 166s if c not in joneschrs: 166s print( 'illegal char in symmetry xyz') 166s 166s 166s if c==' ': 166s continue 166s 166s 166s if c==',': 166s axis = drel_runtime.aug_add(axis,1) 166s inum = 0 166s 166s sign = 1 166s 166s 166s elif c=='+': 166s sign = drel_runtime.drel_dot(+1,1) 166s 166s elif c=='-': 166s sign = drel_runtime.drel_dot(-1,1) 166s 166s elif c=='x': 166s s[axis,0] = sign 166s 166s elif c=='y': 166s s[axis,1] = sign 166s 166s elif c=='z': 166s s[axis,2] = sign 166s 166s else: 166s if inum==0: 166s m = int( c) 166s 166s if inum==1 and c!='/': 166s print( 'illegal num in symmetry xyz') 166s 166s 166s if inum==2: 166s n = int( c) 166s if n==5: 166s print( 'illegal translation in symmetry xyz') 166s 166s 166s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 166s 166s sign = 1 166s 166s 166s 166s inum = drel_runtime.aug_add(inum,1) 166s 166s 166s 166s 166s 166s SeitzFromJones = s 166s 166s 166s return SeitzFromJones 166s 166s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 166s def Symop (n,t,ciffile): 166s d = drel_runtime.drel_add(t,5) 166s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 166s 166s 166s return Symop 166s 166s Set sub_subject to space_group_symop 166s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 166s def SymEquiv (c,x,ciffile): 166s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 166s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 166s 166s 166s return SymEquiv 166s 166s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 166s def SymLat (s,ciffile): 166s if s[0]==' ': 166s v = StarList([5,5,5]) 166s 166s else: 166s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 166s 166s SymLat = numpy.subtract(v,5) 166s 166s 166s return SymLat 166s 166s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 166s def SymKey (s,ciffile): 166s if s=='.': 166s n = 1 166s 166s else: 166s n = int( s[0]) 166s 166s SymKey = n 166s 166s 166s return SymKey 166s 166s CIF_CORE3.0.06 is a DDLm dictionary 166s Import mode All applied to following frames 167s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 167s TEMPL_ATTR1.4.08 is a DDLm dictionary 167s Import mode All applied to following frames 167s [] 167s Loopable cats:[] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{} 167s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 167s COM_VAL1.4.05 is a DDLm dictionary 167s Import mode All applied to following frames 167s [] 167s Loopable cats:[] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{} 167s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 167s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 167s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 167s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 168s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 168s Doing full dictionary initialisation 168s Target id: _refln.f_meas 168s Target id: _space_group_symop.rt 168s Target id: _model_site.adp_matrix_beta 168s Found explicit loop category alias: m for model_site 168s Set sub_subject to atom_site 168s Set sub_subject to space_group_symop 168s Target id: geom_bond 168s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 168s dmin = ciffile['_geom.bond_distance_min'] 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for i in __loop_range1: 168s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for j in __loop_range2: 168s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 168s continue 168s 168s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 168s 168s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 168s continue 168s 168s 168s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 168s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 168s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 168s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 168s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 168s 168s 168s 168s 168s 168s 168s Target id: _refln.f_calc 168s Target id: _refln.f_squared_calc 168s Target id: _refln.f_squared_meas_su 168s Target id: _diffrn_orient_matrix.ubij 168s Found explicit loop category alias: o for diffrn_orient_matrix 168s Target id: _atom_sites_cartn_transform.mat_23 168s Target id: _diffrn_orient_refln.hkl 168s Found explicit loop category alias: a for diffrn_orient_refln 168s Target id: _geom_hbond.distance_dh 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _cell.convert_uij_to_betaij 168s Found explicit loop category alias: c for cell 168s Target id: _atom_sites_fract_transform.vector 168s Found explicit loop category alias: t for atom_sites_fract_transform 168s Target id: _model_site.adp_eigen_system 168s Target id: _atom_site.tensor_beta 168s Found explicit loop category alias: a for atom_site 168s Target id: _display_colour.rgb 168s Found explicit loop category alias: c for display_colour 168s Target id: _atom_type.radius_contact 168s Target id: _refln.hkl 168s Found explicit loop category alias: r for refln 168s Target id: _atom_site.fract_xyz 168s Found explicit loop category alias: a for atom_site 168s Target id: _diffrn_refln.hkl 168s Found explicit loop category alias: a for diffrn_refln 168s Target id: _refine_ls.r_factor_all 168s Target id: _exptl_crystal_face.hkl 168s Found explicit loop category alias: f for exptl_crystal_face 168s Target id: _atom_sites_cartn_transform.mat_21 168s Target id: _cell.vector_a 168s Target id: _space_group_symop.id 168s Target id: _cell.reciprocal_angle_gamma 168s Found explicit loop category alias: c for cell 168s Target id: _refln.f_squared_meas 168s Target id: _refine_ls.f_calc_precision 168s Target id: _atom_site_aniso.matrix_b 168s Found explicit loop category alias: a for atom_site_aniso 168s Target id: _atom_sites_cartn_transform.mat_33 168s Target id: _refln.f_meas_su 168s Target id: _model_site.type_symbol 168s Target id: _geom_angle.value 168s Found explicit loop category alias: a for geom_angle 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _diffrn_reflns.limit_max 168s Found explicit loop category alias: t for diffrn_reflns 168s Target id: _cell.vector_b 168s Target id: _atom_sites_cartn_transform.mat_32 168s Target id: _cell.vector_c 168s Target id: _reflns.limit_max 168s Found explicit loop category alias: t for reflns 168s Target id: _atom_sites_cartn_transform.matrix 168s Target id: _diffrn_standard_refln.hkl 168s Found explicit loop category alias: d for diffrn_standard_refln 168s Target id: _atom_sites_cartn_transform.mat_12 168s Target id: _atom_type_scat.hi_ang_fox_coeffs 168s Found explicit loop category alias: t for atom_type_scat 168s Target id: _refln.a_calc 168s Target id: _model_site.fract_xyz 168s Found explicit loop category alias: m for model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _exptl_crystal.density_diffrn 168s Target id: _cell.reciprocal_vector_b 168s Found explicit loop category alias: c for cell 168s Target id: _refln.a_meas 168s Target id: _cell.reciprocal_length_c 168s Target id: _space_group_symop.r 168s Target id: _diffrn_reflns_transf_matrix.tij 168s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 168s Target id: _atom_site_aniso.type_symbol 168s Target id: _space_group.multiplicity 168s Target id: _model_site.radius_bond 168s Found explicit loop category alias: m for model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s Target id: _cell.reciprocal_vector_a 168s Found explicit loop category alias: c for cell 168s Target id: _space_group.crystal_system 168s Target id: _cell.metric_tensor 168s Found explicit loop category alias: c for cell 168s Target id: _geom_hbond.distance_ha 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _model_site.cartn_xyz 168s Found explicit loop category alias: m for model_site 168s Target id: _space_group_symop.t 168s Target id: _atom_type.key 168s Target id: _cell.volume 168s Found explicit loop category alias: c for cell 168s Target id: _cell.reciprocal_vector_c 168s Found explicit loop category alias: c for cell 168s Target id: _atom_type_scat.dispersion_imag 168s Found explicit loop category alias: q for atom_type_scat 168s Target id: _geom_hbond.distance_da 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _refln.f_complex 168s Found explicit loop category alias: r for refln 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type_scat 168s Target id: _atom_type_scat.dispersion_real 168s Found explicit loop category alias: q for atom_type_scat 168s Target id: _refine_diff.density_max 168s Target id: _atom_sites_cartn_transform.mat_13 168s Target id: _atom_site.type_symbol 168s Target id: _cell.reciprocal_orthogonal_matrix 168s Target id: _atom_sites_fract_transform.matrix 168s Found explicit loop category alias: a for atom_sites_fract_transform 168s Target id: geom_angle 168s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 168s dmin = ciffile['_geom.bond_distance_min'] 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for i in __loop_range1: 168s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for j in __loop_range2: 168s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 168s continue 168s 168s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 168s 168s d1 = numpy.linalg.norm( v1) 168s 168s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 168s continue 168s 168s 168s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 168s 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range3 = range(len(ciffile[__pycitems[0]])) 168s __loop_range3 = [a for a in __loop_range3 if a > j] 168s for k in __loop_range3: 168s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 168s continue 168s 168s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 168s 168s d2 = numpy.linalg.norm( v2) 168s 168s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 168s continue 168s 168s 168s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 168s 168s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 168s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 168s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 168s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 168s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 168s 168s 168s 168s 168s 168s 168s 168s 168s Target id: _refine_diff.density_rms 168s Target id: _cell.atomic_mass 168s Target id: _reflns_shell.d_res_limits 168s Found explicit loop category alias: s for reflns_shell 168s Target id: atom_type 168s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 168s typelist = list() 168s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_atom_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 168s if type not in typelist: 168s typelist = drel_runtime.aug_append(typelist,type) 168s 168s 168s 168s for type in copy(typelist): 168s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 168s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 168s 168s 168s 168s Target id: _refln.intensity_calc 168s Target id: _refine_diff.density_min 168s Target id: _atom_site.site_symmetry_multiplicity 168s Found explicit loop category alias: a for atom_site 168s Target id: _exptl_crystal.colour 168s Target id: _cell_measurement_refln.hkl 168s Found explicit loop category alias: c for cell_measurement_refln 168s Target id: model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 168s atomlist = list() 168s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_atom_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 168s 168s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 168s 168s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 168s 168s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 168s 168s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 168s 168s 168s molelist = list() 168s dmin = ciffile['_geom.bond_distance_min'] 168s m = 0 168s n = 0 168s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 168s if m1!=0: 168s continue 168s 168s m = drel_runtime.aug_add(m,1) 168s 168s n = drel_runtime.aug_add(n,1) 168s 168s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 168s 168s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 168s 168s while True: 168s connect = "no" 168s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 168s if m2!=m: 168s continue 168s 168s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 168s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_space_group_symop.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for ns in __loop_range2: 168s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 168s bxyz,tran = Closest( axyz,a2,ciffile) 168s 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 168s 168s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 168s 168s if d>dmin and d %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 168s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 168s 168s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s if ciffile["_model_site.symop"][__pi2]!='1_555': 168s continue 168s 168s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 168s 168s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 168s 168s label = ciffile["_model_site.label"][__pi2] 168s 168s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_space_group_symop.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range3 = range(len(ciffile[__pycitems[0]])) 168s for ns in __loop_range3: 168s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 168s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s tran = list( StarList([i,j,k])) 168s bxyz = drel_runtime.drel_add(axyz,tran) 168s 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 168s 168s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 168s 168s if dradc: 168s continue 168s 168s 168s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 168s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 168s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 168s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 168s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s Target id: _cell.reciprocal_length_b 168s Target id: _refln.sin_theta_over_lambda 168s Found explicit loop category alias: r for refln 168s Target id: _refln.phase_calc 168s Target id: _atom_sites_cartn_transform.vector 168s Target id: _reflns.limit_min 168s Found explicit loop category alias: t for reflns 168s Target id: _cell.reciprocal_angle_alpha 168s Found explicit loop category alias: c for cell 168s Target id: _space_group_symop.seitz_matrix 168s Target id: _geom_contact.distance 168s Found explicit loop category alias: c for geom_contact 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _cell.reciprocal_metric_tensor 168s Found explicit loop category alias: c for cell 168s Target id: geom_torsion 168s Syntax error at position 1410, line 95515 token =, value = 168s Surrounding text: .atom_site_label_1 = m1.label 168s .atom_site_label_2 *= m2.label 168s .atom_site_label_3 = m3.label 168s 168s Syntax error in method for geom_torsion; leaving as is 168s ("", 'SyntaxError()') 168s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 168s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 168s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 168s tok = call_errorfunc(self.errorfunc, errtoken, self) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 168s r = errorfunc(token) 168s ^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 168s raise SyntaxError 168s None 168s Target id: _exptl_crystal.f_000 168s Target id: _geom_hbond.angle_dha 168s Found explicit loop category alias: a for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _diffrn_reflns.limit_min 168s Found explicit loop category alias: t for diffrn_reflns 168s Target id: _cell.orthogonal_matrix 168s Found explicit loop category alias: c for cell 168s Target id: _atom_sites_cartn_transform.mat_11 168s Target id: _atom_sites_cartn_transform.mat_22 168s Target id: _atom_type.number_in_cell 168s Found explicit loop category alias: t for atom_type 168s Target id: _cell.reciprocal_length_a 168s Target id: _atom_sites_cartn_transform.mat_31 168s Target id: _atom_site.cartn_xyz 168s Found explicit loop category alias: a for atom_site 168s Target id: _atom_type_scat.dispersion 168s Found explicit loop category alias: s for atom_type_scat 168s Target id: _refln.b_meas 168s Target id: _cell.convert_uiso_to_uij 168s Found explicit loop category alias: c for cell 168s Target id: _geom_bond.distance 168s Found explicit loop category alias: b for geom_bond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _cell.reciprocal_angle_beta 168s Found explicit loop category alias: c for cell 168s Target id: _atom_site_aniso.matrix_u 168s Found explicit loop category alias: a for atom_site_aniso 168s Target id: _refln.form_factor_table 168s Found explicit loop category alias: r for refln 168s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 168s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 168s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 168s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 168s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 168s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 168s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 168s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 168s def AtomType (s,ciffile): 168s m = len( s) 168s n = 1 168s 168s if m>1 and s[1] not in '0123456789': 168s n = 2 168s 168s 168s if m>2 and s[2] in '+-': 168s n = 3 168s 168s 168s if m>3 and s[3] in '+-': 168s n = 4 168s 168s 168s AtomType = s[0:n] 168s 168s 168s return AtomType 168s 168s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 168s def Closest (v,w,ciffile): 168s d = numpy.subtract(v,w) 168s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 168s 168s Closest = list( [drel_runtime.drel_add(v,t),t]) 168s 168s 168s return Closest 168s 168s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 168s def SeitzFromJones (j,ciffile): 168s joneschrs = "123456xyz/,+- " 168s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 168s 168s axis = 0 168s 168s sign = 1 168s 168s inum = 0 168s 168s for i in range(0,numpy.subtract(len( j),1)+1,1): 168s c = j[i] 168s if c not in joneschrs: 168s print( 'illegal char in symmetry xyz') 168s 168s 168s if c==' ': 168s continue 168s 168s 168s if c==',': 168s axis = drel_runtime.aug_add(axis,1) 168s inum = 0 168s 168s sign = 1 168s 168s 168s elif c=='+': 168s sign = drel_runtime.drel_dot(+1,1) 168s 168s elif c=='-': 168s sign = drel_runtime.drel_dot(-1,1) 168s 168s elif c=='x': 168s s[axis,0] = sign 168s 168s elif c=='y': 168s s[axis,1] = sign 168s 168s elif c=='z': 168s s[axis,2] = sign 168s 168s else: 168s if inum==0: 168s m = int( c) 168s 168s if inum==1 and c!='/': 168s print( 'illegal num in symmetry xyz') 168s 168s 168s if inum==2: 168s n = int( c) 168s if n==5: 168s print( 'illegal translation in symmetry xyz') 168s 168s 168s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 168s 168s sign = 1 168s 168s 168s 168s inum = drel_runtime.aug_add(inum,1) 168s 168s 168s 168s 168s 168s SeitzFromJones = s 168s 168s 168s return SeitzFromJones 168s 168s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 168s def Symop (n,t,ciffile): 168s d = drel_runtime.drel_add(t,5) 168s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 168s 168s 168s return Symop 168s 168s Set sub_subject to space_group_symop 168s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 168s def SymEquiv (c,x,ciffile): 168s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 168s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 168s 168s 168s return SymEquiv 168s 168s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 168s def SymLat (s,ciffile): 168s if s[0]==' ': 168s v = StarList([5,5,5]) 168s 168s else: 168s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 168s 168s SymLat = numpy.subtract(v,5) 168s 168s 168s return SymLat 168s 168s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 168s def SymKey (s,ciffile): 168s if s=='.': 168s n = 1 168s 168s else: 168s n = int( s[0]) 168s 168s SymKey = n 168s 168s 168s return SymKey 168s 168s demo_dic0.1.1 is a DDLm dictionary 168s Import mode All applied to following frames 168s [] 168s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 168s Doing full dictionary initialisation 168s Target id: _axis.vector 168s Target id: _simple_array_axis.vector_convention2 168s Found explicit loop category alias: saa for simple_array_axis 168s Target id: scan_array_data 168s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 168s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 168s 168s 168s 168s Target id: _axis.vector[1] 168s Target id: _axis.vector_convention2 168s Target id: _diffrn_scan_simple.axis_id 168s Found explicit loop category alias: dss for diffrn_scan_simple 168s Target id: _diffrn_scan.number_of_scanned_axes 168s Found explicit loop category alias: ds for diffrn_scan 168s Target id: _diffrn_scan.number_of_detectors 168s Target id: _diffrn_data_frame.key 168s Found explicit loop category alias: ddf for diffrn_data_frame 168s Target id: _full_frame.scan_id 168s Target id: _axis.vector[3] 168s Target id: simple_array_axis 168s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 168s seen_sets = list() 168s seen_axes = list() 168s coupled_sets = list() 168s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 168s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 168s 168s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 168s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 168s 168s else: 168s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 168s 168s 168s 168s coupled_axes = list() 168s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 168s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 168s 168s 168s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_axis.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 168s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 168s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 168s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 168s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 168s 168s 168s 168s 168s Target id: _diffrn_scan.frame_id_start 168s Found explicit loop category alias: ds for diffrn_scan 168s Target id: diffrn_scan_frame 168s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 168s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 168s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 168s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 168s 168s 168s 168s Target id: _diffrn_detector.number_of_elements 168s Found explicit loop category alias: dd for diffrn_detector 168s Target id: _full_frame.frame_id 168s Target id: _array_structure_list.id 168s Target id: _axis.offset 168s Target id: _simple_array_axis.offset_convention2 168s Found explicit loop category alias: saa for simple_array_axis 168s Target id: _diffrn_scan_axis.key 168s Target id: _diffrn_detector_element.key 168s Target id: _diffrn_data_frame.detector_element_key 168s Target id: diffrn_scan_simple_frames 168s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 168s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_scan_array_data.scan_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 168s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 168s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 168s 168s 168s 168s 168s Target id: _scan_array_data.array_data 168s Found explicit loop category alias: sad for scan_array_data 168s Set sub_subject to diffrn_scan 168s Set sub_subject to diffrn_scan_frame 168s Set sub_subject to full_frame 168s Set sub_subject to array_data 168s Target id: _array_structure_list_axis.id 168s Target id: _axis.key 168s Target id: _diffrn_detector_monolithic_element.key 168s Target id: _diffrn_scan_frame.key 168s Target id: array_data 168s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 168s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 168s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 168s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 168s 168s 168s 168s 168s Target id: simple_data_axis 168s Set sub_subject to diffrn_scan 168s Set sub_subject to full_frame 168s Set sub_subject to diffrn_scan_simple 168s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 168s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_scan_array_data.scan_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 168s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 168s 168s frame_key = StarList([scan_id,one_frame_id]) 168s 168s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 168s 168s maxprec = 0 168s 168s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_array_structure_list.array_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 168s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 168s precedence = ciffile["_array_structure_list.precedence"][__pi2] 168s 168s maxprec = max( StarList([maxprec,precedence])) 168s 168s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range3 = range(len(ciffile[__pycitems[0]])) 168s for __pi3 in __loop_range3: 168s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 168s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 168s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 168s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 168s 168s 168s 168s 168s 168s 168s 168s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 168s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 168s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 168s 168s 168s 170s . 170s Target id: _full_frame.id 170s Target id: _axis.vector[2] 170s Target id: _diffrn_scan_simple_frames.id 170s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 170s Target id: _axis.offset_convention2 170s All recursive calls will set allow_defaults to False 170s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 170s Aliases for _diffrn_detector_monolithic.id: [] 170s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 170s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 170s Aliases for _diffrn_detector.number_of_elements: [] 170s Executing function for _diffrn_detector.number_of_elements: 170s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 170s Function passed variables 'adscq210-sn457' 170s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 170s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 170s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 170s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 170s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 170s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 170s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 170s Turning [1] into string 170s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 170s Set _diffrn_detector.number_of_elements to derived value [1] 170s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 170s Source dataname set: {'number_of_elements', 'layer_thickness', 'description', 'gain_setting', 'id', 'number_of_axes', 'make', 'diffrn_id'} 170s Target dataname set: {'id'} 170s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 170s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 170s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 170s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 170s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 170s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 170s Fixing item order for ['_diffrn_detector_monolithic.id'] 170s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 170s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 170s CIF_CORE3.0.06 is a DDLm dictionary 170s Import mode All applied to following frames 171s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 171s TEMPL_ATTR1.4.08 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 171s COM_VAL1.4.05 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 171s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 171s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 171s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 171s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 171s Doing full dictionary initialisation 171s Target id: _refln.f_meas 171s Target id: _space_group_symop.rt 171s Target id: _model_site.adp_matrix_beta 171s Found explicit loop category alias: m for model_site 171s Set sub_subject to atom_site 171s Set sub_subject to space_group_symop 171s Target id: geom_bond 171s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 171s dmin = ciffile['_geom.bond_distance_min'] 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for i in __loop_range1: 171s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for j in __loop_range2: 171s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 171s continue 171s 171s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 171s 171s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 171s continue 171s 171s 171s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 171s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 171s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 171s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 171s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 171s 171s 171s 171s 171s 171s 171s Target id: _refln.f_calc 171s Target id: _refln.f_squared_calc 171s Target id: _refln.f_squared_meas_su 171s Target id: _diffrn_orient_matrix.ubij 171s Found explicit loop category alias: o for diffrn_orient_matrix 171s Target id: _atom_sites_cartn_transform.mat_23 171s Target id: _diffrn_orient_refln.hkl 171s Found explicit loop category alias: a for diffrn_orient_refln 171s Target id: _geom_hbond.distance_dh 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _cell.convert_uij_to_betaij 171s Found explicit loop category alias: c for cell 171s Target id: _atom_sites_fract_transform.vector 171s Found explicit loop category alias: t for atom_sites_fract_transform 171s Target id: _model_site.adp_eigen_system 171s Target id: _atom_site.tensor_beta 171s Found explicit loop category alias: a for atom_site 171s Target id: _display_colour.rgb 171s Found explicit loop category alias: c for display_colour 171s Target id: _atom_type.radius_contact 171s Target id: _refln.hkl 171s Found explicit loop category alias: r for refln 171s Target id: _atom_site.fract_xyz 171s Found explicit loop category alias: a for atom_site 171s Target id: _diffrn_refln.hkl 171s Found explicit loop category alias: a for diffrn_refln 171s Target id: _refine_ls.r_factor_all 171s Target id: _exptl_crystal_face.hkl 171s Found explicit loop category alias: f for exptl_crystal_face 171s Target id: _atom_sites_cartn_transform.mat_21 171s Target id: _cell.vector_a 171s Target id: _space_group_symop.id 171s Target id: _cell.reciprocal_angle_gamma 171s Found explicit loop category alias: c for cell 171s Target id: _refln.f_squared_meas 171s Target id: _refine_ls.f_calc_precision 171s Target id: _atom_site_aniso.matrix_b 171s Found explicit loop category alias: a for atom_site_aniso 171s Target id: _atom_sites_cartn_transform.mat_33 171s Target id: _refln.f_meas_su 171s Target id: _model_site.type_symbol 171s Target id: _geom_angle.value 171s Found explicit loop category alias: a for geom_angle 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _diffrn_reflns.limit_max 171s Found explicit loop category alias: t for diffrn_reflns 171s Target id: _cell.vector_b 171s Target id: _atom_sites_cartn_transform.mat_32 171s Target id: _cell.vector_c 171s Target id: _reflns.limit_max 171s Found explicit loop category alias: t for reflns 171s Target id: _atom_sites_cartn_transform.matrix 171s Target id: _diffrn_standard_refln.hkl 171s Found explicit loop category alias: d for diffrn_standard_refln 171s Target id: _atom_sites_cartn_transform.mat_12 171s Target id: _atom_type_scat.hi_ang_fox_coeffs 171s Found explicit loop category alias: t for atom_type_scat 171s Target id: _refln.a_calc 171s Target id: _model_site.fract_xyz 171s Found explicit loop category alias: m for model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _exptl_crystal.density_diffrn 171s Target id: _cell.reciprocal_vector_b 171s Found explicit loop category alias: c for cell 171s Target id: _refln.a_meas 171s Target id: _cell.reciprocal_length_c 171s Target id: _space_group_symop.r 171s Target id: _diffrn_reflns_transf_matrix.tij 171s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 171s Target id: _atom_site_aniso.type_symbol 171s Target id: _space_group.multiplicity 171s Target id: _model_site.radius_bond 171s Found explicit loop category alias: m for model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s Target id: _cell.reciprocal_vector_a 171s Found explicit loop category alias: c for cell 171s Target id: _space_group.crystal_system 171s Target id: _cell.metric_tensor 171s Found explicit loop category alias: c for cell 171s Target id: _geom_hbond.distance_ha 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _model_site.cartn_xyz 171s Found explicit loop category alias: m for model_site 171s Target id: _space_group_symop.t 171s Target id: _atom_type.key 171s Target id: _cell.volume 171s Found explicit loop category alias: c for cell 171s Target id: _cell.reciprocal_vector_c 171s Found explicit loop category alias: c for cell 171s Target id: _atom_type_scat.dispersion_imag 171s Found explicit loop category alias: q for atom_type_scat 171s Target id: _geom_hbond.distance_da 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _refln.f_complex 171s Found explicit loop category alias: r for refln 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type_scat 171s Target id: _atom_type_scat.dispersion_real 171s Found explicit loop category alias: q for atom_type_scat 171s Target id: _refine_diff.density_max 171s Target id: _atom_sites_cartn_transform.mat_13 171s Target id: _atom_site.type_symbol 171s Target id: _cell.reciprocal_orthogonal_matrix 171s Target id: _atom_sites_fract_transform.matrix 171s Found explicit loop category alias: a for atom_sites_fract_transform 171s Target id: geom_angle 171s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 171s dmin = ciffile['_geom.bond_distance_min'] 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for i in __loop_range1: 171s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for j in __loop_range2: 171s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 171s continue 171s 171s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 171s 171s d1 = numpy.linalg.norm( v1) 171s 171s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 171s continue 171s 171s 171s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 171s 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range3 = range(len(ciffile[__pycitems[0]])) 171s __loop_range3 = [a for a in __loop_range3 if a > j] 171s for k in __loop_range3: 171s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 171s continue 171s 171s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 171s 171s d2 = numpy.linalg.norm( v2) 171s 171s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 171s continue 171s 171s 171s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 171s 171s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 171s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 171s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 171s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 171s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 171s 171s 171s 171s 171s 171s 171s 171s 171s Target id: _refine_diff.density_rms 171s Target id: _cell.atomic_mass 171s Target id: _reflns_shell.d_res_limits 171s Found explicit loop category alias: s for reflns_shell 171s Target id: atom_type 171s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 171s typelist = list() 171s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_atom_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 171s if type not in typelist: 171s typelist = drel_runtime.aug_append(typelist,type) 171s 171s 171s 171s for type in copy(typelist): 171s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 171s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 171s 171s 171s 171s Target id: _refln.intensity_calc 171s Target id: _refine_diff.density_min 171s Target id: _atom_site.site_symmetry_multiplicity 171s Found explicit loop category alias: a for atom_site 171s Target id: _exptl_crystal.colour 171s Target id: _cell_measurement_refln.hkl 171s Found explicit loop category alias: c for cell_measurement_refln 171s Target id: model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 171s atomlist = list() 171s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_atom_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 171s 171s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 171s 171s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 171s 171s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 171s 171s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 171s 171s 171s molelist = list() 171s dmin = ciffile['_geom.bond_distance_min'] 171s m = 0 171s n = 0 171s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 171s if m1!=0: 171s continue 171s 171s m = drel_runtime.aug_add(m,1) 171s 171s n = drel_runtime.aug_add(n,1) 171s 171s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 171s 171s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 171s 171s while True: 171s connect = "no" 171s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 171s if m2!=m: 171s continue 171s 171s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 171s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_space_group_symop.id'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for ns in __loop_range2: 171s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 171s bxyz,tran = Closest( axyz,a2,ciffile) 171s 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 171s 171s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 171s 171s if d>dmin and d %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 171s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 171s 171s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for __pi2 in __loop_range2: 171s if ciffile["_model_site.symop"][__pi2]!='1_555': 171s continue 171s 171s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 171s 171s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 171s 171s label = ciffile["_model_site.label"][__pi2] 171s 171s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_space_group_symop.id'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range3 = range(len(ciffile[__pycitems[0]])) 171s for ns in __loop_range3: 171s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 171s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s tran = list( StarList([i,j,k])) 171s bxyz = drel_runtime.drel_add(axyz,tran) 171s 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 171s 171s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 171s 171s if dradc: 171s continue 171s 171s 171s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 171s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 171s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 171s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 171s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s 172s 172s Target id: _cell.reciprocal_length_b 172s Target id: _refln.sin_theta_over_lambda 172s Found explicit loop category alias: r for refln 172s Target id: _refln.phase_calc 172s Target id: _atom_sites_cartn_transform.vector 172s Target id: _reflns.limit_min 172s Found explicit loop category alias: t for reflns 172s Target id: _cell.reciprocal_angle_alpha 172s Found explicit loop category alias: c for cell 172s Target id: _space_group_symop.seitz_matrix 172s Target id: _geom_contact.distance 172s Found explicit loop category alias: c for geom_contact 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _cell.reciprocal_metric_tensor 172s Found explicit loop category alias: c for cell 172s Target id: geom_torsion 172s Syntax error at position 1410, line 102236 token =, value = 172s Surrounding text: .atom_site_label_1 = m1.label 172s .atom_site_label_2 *= m2.label 172s .atom_site_label_3 = m3.label 172s 172s Syntax error in method for geom_torsion; leaving as is 172s ("", 'SyntaxError()') 172s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 172s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 172s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 172s tok = call_errorfunc(self.errorfunc, errtoken, self) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 172s r = errorfunc(token) 172s ^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 172s raise SyntaxError 172s None 172s Target id: _exptl_crystal.f_000 172s Target id: _geom_hbond.angle_dha 172s Found explicit loop category alias: a for geom_hbond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _diffrn_reflns.limit_min 172s Found explicit loop category alias: t for diffrn_reflns 172s Target id: _cell.orthogonal_matrix 172s Found explicit loop category alias: c for cell 172s Target id: _atom_sites_cartn_transform.mat_11 172s Target id: _atom_sites_cartn_transform.mat_22 172s Target id: _atom_type.number_in_cell 172s Found explicit loop category alias: t for atom_type 172s Target id: _cell.reciprocal_length_a 172s Target id: _atom_sites_cartn_transform.mat_31 172s Target id: _atom_site.cartn_xyz 172s Found explicit loop category alias: a for atom_site 172s Target id: _atom_type_scat.dispersion 172s Found explicit loop category alias: s for atom_type_scat 172s Target id: _refln.b_meas 172s Target id: _cell.convert_uiso_to_uij 172s Found explicit loop category alias: c for cell 172s Target id: _geom_bond.distance 172s Found explicit loop category alias: b for geom_bond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _cell.reciprocal_angle_beta 172s Found explicit loop category alias: c for cell 172s Target id: _atom_site_aniso.matrix_u 172s Found explicit loop category alias: a for atom_site_aniso 172s Target id: _refln.form_factor_table 172s Found explicit loop category alias: r for refln 172s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 172s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 172s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 172s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 172s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 172s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 172s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 172s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 172s def AtomType (s,ciffile): 172s m = len( s) 172s n = 1 172s 172s if m>1 and s[1] not in '0123456789': 172s n = 2 172s 172s 172s if m>2 and s[2] in '+-': 172s n = 3 172s 172s 172s if m>3 and s[3] in '+-': 172s n = 4 172s 172s 172s AtomType = s[0:n] 172s 172s 172s return AtomType 172s 172s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 172s def Closest (v,w,ciffile): 172s d = numpy.subtract(v,w) 172s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 172s 172s Closest = list( [drel_runtime.drel_add(v,t),t]) 172s 172s 172s return Closest 172s 172s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 172s def SeitzFromJones (j,ciffile): 172s joneschrs = "123456xyz/,+- " 172s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 172s 172s axis = 0 172s 172s sign = 1 172s 172s inum = 0 172s 172s for i in range(0,numpy.subtract(len( j),1)+1,1): 172s c = j[i] 172s if c not in joneschrs: 172s print( 'illegal char in symmetry xyz') 172s 172s 172s if c==' ': 172s continue 172s 172s 172s if c==',': 172s axis = drel_runtime.aug_add(axis,1) 172s inum = 0 172s 172s sign = 1 172s 172s 172s elif c=='+': 172s sign = drel_runtime.drel_dot(+1,1) 172s 172s elif c=='-': 172s sign = drel_runtime.drel_dot(-1,1) 172s 172s elif c=='x': 172s s[axis,0] = sign 172s 172s elif c=='y': 172s s[axis,1] = sign 172s 172s elif c=='z': 172s s[axis,2] = sign 172s 172s else: 172s if inum==0: 172s m = int( c) 172s 172s if inum==1 and c!='/': 172s print( 'illegal num in symmetry xyz') 172s 172s 172s if inum==2: 172s n = int( c) 172s if n==5: 172s print( 'illegal translation in symmetry xyz') 172s 172s 172s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 172s 172s sign = 1 172s 172s 172s 172s inum = drel_runtime.aug_add(inum,1) 172s 172s 172s 172s 172s 172s SeitzFromJones = s 172s 172s 172s return SeitzFromJones 172s 172s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 172s def Symop (n,t,ciffile): 172s d = drel_runtime.drel_add(t,5) 172s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 172s 172s 172s return Symop 172s 172s Set sub_subject to space_group_symop 172s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 172s def SymEquiv (c,x,ciffile): 172s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 172s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 172s 172s 172s return SymEquiv 172s 172s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 172s def SymLat (s,ciffile): 172s if s[0]==' ': 172s v = StarList([5,5,5]) 172s 172s else: 172s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 172s 172s SymLat = numpy.subtract(v,5) 172s 172s 172s return SymLat 172s 172s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 172s def SymKey (s,ciffile): 172s if s=='.': 172s n = 1 172s 172s else: 172s n = int( s[0]) 172s 172s SymKey = n 172s 172s 172s return SymKey 172s 172s demo_dic0.1.1 is a DDLm dictionary 172s Import mode All applied to following frames 172s [] 172s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 172s Expansion list:{} 172s Expansion cat/obj values: {} 172s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 172s Doing full dictionary initialisation 172s Target id: _axis.vector 172s Target id: _simple_array_axis.vector_convention2 172s Found explicit loop category alias: saa for simple_array_axis 172s Target id: scan_array_data 172s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 172s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 172s 172s 172s 172s Target id: _axis.vector[1] 172s Target id: _axis.vector_convention2 172s Target id: _diffrn_scan_simple.axis_id 172s Found explicit loop category alias: dss for diffrn_scan_simple 172s Target id: _diffrn_scan.number_of_scanned_axes 172s Found explicit loop category alias: ds for diffrn_scan 172s Target id: _diffrn_scan.number_of_detectors 172s Target id: _diffrn_data_frame.key 172s Found explicit loop category alias: ddf for diffrn_data_frame 172s Target id: _full_frame.scan_id 172s Target id: _axis.vector[3] 172s Target id: simple_array_axis 172s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 172s seen_sets = list() 172s seen_axes = list() 172s coupled_sets = list() 172s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 172s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 172s 172s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 172s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 172s 172s else: 172s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 172s 172s 172s 172s coupled_axes = list() 172s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for __pi2 in __loop_range2: 172s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 172s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 172s 172s 172s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_axis.id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for __pi2 in __loop_range2: 172s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 172s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 172s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 172s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 172s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 172s 172s 172s 172s 172s Target id: _diffrn_scan.frame_id_start 172s Found explicit loop category alias: ds for diffrn_scan 172s Target id: diffrn_scan_frame 172s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 172s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 172s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 172s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 172s 172s 172s 172s Target id: _diffrn_detector.number_of_elements 172s Found explicit loop category alias: dd for diffrn_detector 172s Target id: _full_frame.frame_id 172s Target id: _array_structure_list.id 172s Target id: _axis.offset 172s Target id: _simple_array_axis.offset_convention2 172s Found explicit loop category alias: saa for simple_array_axis 172s Target id: _diffrn_scan_axis.key 172s Target id: _diffrn_detector_element.key 172s Target id: _diffrn_data_frame.detector_element_key 172s Target id: diffrn_scan_simple_frames 172s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 172s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_scan_array_data.scan_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 172s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 172s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 172s 172s 172s 172s 172s Target id: _scan_array_data.array_data 172s Found explicit loop category alias: sad for scan_array_data 172s Set sub_subject to diffrn_scan 172s Set sub_subject to diffrn_scan_frame 172s Set sub_subject to full_frame 172s Set sub_subject to array_data 172s Target id: _array_structure_list_axis.id 172s Target id: _axis.key 172s Target id: _diffrn_detector_monolithic_element.key 172s Target id: _diffrn_scan_frame.key 172s Target id: array_data 172s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 172s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for __pi2 in __loop_range2: 172s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 172s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 172s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 172s 172s 172s 172s 172s Target id: simple_data_axis 172s Set sub_subject to diffrn_scan 172s Set sub_subject to full_frame 172s Set sub_subject to diffrn_scan_simple 172s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 172s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_scan_array_data.scan_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 172s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 172s 172s frame_key = StarList([scan_id,one_frame_id]) 172s 172s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 172s 172s maxprec = 0 172s 172s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_array_structure_list.array_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for __pi2 in __loop_range2: 172s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 172s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 172s precedence = ciffile["_array_structure_list.precedence"][__pi2] 172s 172s maxprec = max( StarList([maxprec,precedence])) 172s 172s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range3 = range(len(ciffile[__pycitems[0]])) 172s for __pi3 in __loop_range3: 172s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 172s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 172s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 172s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 172s 172s 172s 172s 172s 172s 172s 172s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 172s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 172s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 172s 172s 172s 172s 172s Target id: _full_frame.id 172s Target id: _axis.vector[2] 172s Target id: _diffrn_scan_simple_frames.id 172s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 172s Target id: _axis.offset_convention2 172s All recursive calls will set allow_defaults to False 172s Recursion watch: call stack: ['_full_frame.id'] 172s Aliases for _full_frame.id: [] 172s **Now constructing category full_frame using DDLm attributes** 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 172s Aliases for _diffrn_data_frame.detector_element_key: [] 172s Executing function for _diffrn_data_frame.detector_element_key: 172s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 172s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 172s Function passed variables 'element1' 'adscq210-sn457' 172s Function passed variables 'element1' 'adscq210-sn457' 172s Function passed variables 'element1' 'adscq210-sn457' 172s Function passed variables 'element1' 'adscq210-sn457' 172s Function passed variables 'element1' 'adscq210-sn457' 172s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id'] 172s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 172s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 172s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 172s Aliases for _diffrn_detector_monolithic_element.key: [] 172s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 172s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 172s Aliases for _diffrn_detector_monolithic.id: [] 172s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 172s Aliases for _diffrn_detector.number_of_elements: [] 172s Executing function for _diffrn_detector.number_of_elements: 172s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 172s Function passed variables 'adscq210-sn457' 172s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 172s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 172s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 172s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 172s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 172s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 172s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 172s Turning [1] into string 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 172s Set _diffrn_detector.number_of_elements to derived value [1] 172s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Source dataname set: {'number_of_elements', 'layer_thickness', 'description', 'gain_setting', 'id', 'number_of_axes', 'make', 'diffrn_id'} 172s Target dataname set: {'id'} 172s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 172s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 172s Fixing item order for ['_diffrn_detector_monolithic.id'] 172s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 172s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 172s Aliases for _diffrn_detector_element.key: [] 172s Executing function for _diffrn_detector_element.key: 172s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 172s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 172s Function passed variables 'element1' 'adscq210-sn457' 172s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 172s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 172s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Source dataname set: {'key', 'id', 'reference_center_slow', 'detector_id', 'reference_center_fast', 'reference_center_units'} 172s Target dataname set: {'detector_id', 'id', 'key'} 172s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 172s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 172s Source dataname set: {'id'} 172s Target dataname set: {'detector_id', 'id', 'key'} 172s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 172s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 172s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 172s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 172s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 172s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 172s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 172s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 172s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 172s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 172s Aliases for _diffrn_data_frame.key: [] 172s Executing function for _diffrn_data_frame.key: 172s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 172s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 172s Function passed variables 'scan1' 'frame1' 172s Function passed variables 'scan1' 'frame2' 172s Function passed variables 'scan1' 'frame3' 172s Function passed variables 'scan1' 'frame4' 172s Function passed variables 'scan1' 'frame5' 172s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_key'] 172s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 172s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 172s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 172s Source dataname set: {'details', 'key', 'array_id', 'center_fast', 'id', 'binary_id', 'detector_element_key', 'detector_id', 'center_slow', 'scan_id', 'detector_element_id', 'array_section_id', 'center_units'} 172s Target dataname set: {'array_id', 'detector_element_key', 'binary_id', 'id', 'frame_id', 'scan_id', 'detector_element_id'} 172s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 172s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 172s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 172s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 172s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 172s Source dataname set: {'detector_id', 'id', 'key'} 172s Target dataname set: {'array_id', 'detector_element_key', 'binary_id', 'id', 'frame_id', 'scan_id', 'detector_element_id'} 172s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 172s Adding _full_frame.id, found pre-existing names: [] 172s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 172s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 172s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 172s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 172s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 172s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 172s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 172s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id']} 172s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.detector_element_key', '_full_frame.id'] 172s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 172s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 174s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id']}. 174s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id'] 174s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 174s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 174s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.scan_id']} 174s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.array_id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id'] 174s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 174s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 174s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.scan_id', '_full_frame.detector_element_id']} 174s Fixing item order for ['_full_frame.id'] 174s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 174s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 174s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 174s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 174s CIF_CORE3.0.06 is a DDLm dictionary 174s Import mode All applied to following frames 176s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 176s TEMPL_ATTR1.4.08 is a DDLm dictionary 176s Import mode All applied to following frames 176s [] 176s Loopable cats:[] 176s Expansion list:{} 176s Expansion cat/obj values: {} 176s Keys for categories{} 176s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 176s COM_VAL1.4.05 is a DDLm dictionary 176s Import mode All applied to following frames 176s [] 176s Loopable cats:[] 176s Expansion list:{} 176s Expansion cat/obj values: {} 176s Keys for categories{} 176s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 176s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 176s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 176s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 176s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 176s Doing full dictionary initialisation 176s Target id: _refln.f_meas 176s Target id: _space_group_symop.rt 176s Target id: _model_site.adp_matrix_beta 176s Found explicit loop category alias: m for model_site 176s Set sub_subject to atom_site 176s Set sub_subject to space_group_symop 176s Target id: geom_bond 176s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 176s dmin = ciffile['_geom.bond_distance_min'] 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for i in __loop_range1: 176s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for j in __loop_range2: 176s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 176s continue 176s 176s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 176s 176s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 176s continue 176s 176s 176s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 176s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 176s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 176s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 176s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 176s 176s 176s 176s 176s 176s 176s Target id: _refln.f_calc 176s Target id: _refln.f_squared_calc 176s Target id: _refln.f_squared_meas_su 176s Target id: _diffrn_orient_matrix.ubij 176s Found explicit loop category alias: o for diffrn_orient_matrix 176s Target id: _atom_sites_cartn_transform.mat_23 176s Target id: _diffrn_orient_refln.hkl 176s Found explicit loop category alias: a for diffrn_orient_refln 176s Target id: _geom_hbond.distance_dh 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _cell.convert_uij_to_betaij 176s Found explicit loop category alias: c for cell 176s Target id: _atom_sites_fract_transform.vector 176s Found explicit loop category alias: t for atom_sites_fract_transform 176s Target id: _model_site.adp_eigen_system 176s Target id: _atom_site.tensor_beta 176s Found explicit loop category alias: a for atom_site 176s Target id: _display_colour.rgb 176s Found explicit loop category alias: c for display_colour 176s Target id: _atom_type.radius_contact 176s Target id: _refln.hkl 176s Found explicit loop category alias: r for refln 176s Target id: _atom_site.fract_xyz 176s Found explicit loop category alias: a for atom_site 176s Target id: _diffrn_refln.hkl 176s Found explicit loop category alias: a for diffrn_refln 176s Target id: _refine_ls.r_factor_all 176s Target id: _exptl_crystal_face.hkl 176s Found explicit loop category alias: f for exptl_crystal_face 176s Target id: _atom_sites_cartn_transform.mat_21 176s Target id: _cell.vector_a 176s Target id: _space_group_symop.id 176s Target id: _cell.reciprocal_angle_gamma 176s Found explicit loop category alias: c for cell 176s Target id: _refln.f_squared_meas 176s Target id: _refine_ls.f_calc_precision 176s Target id: _atom_site_aniso.matrix_b 176s Found explicit loop category alias: a for atom_site_aniso 176s Target id: _atom_sites_cartn_transform.mat_33 176s Target id: _refln.f_meas_su 176s Target id: _model_site.type_symbol 176s Target id: _geom_angle.value 176s Found explicit loop category alias: a for geom_angle 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _diffrn_reflns.limit_max 176s Found explicit loop category alias: t for diffrn_reflns 176s Target id: _cell.vector_b 176s Target id: _atom_sites_cartn_transform.mat_32 176s Target id: _cell.vector_c 176s Target id: _reflns.limit_max 176s Found explicit loop category alias: t for reflns 176s Target id: _atom_sites_cartn_transform.matrix 176s Target id: _diffrn_standard_refln.hkl 176s Found explicit loop category alias: d for diffrn_standard_refln 176s Target id: _atom_sites_cartn_transform.mat_12 176s Target id: _atom_type_scat.hi_ang_fox_coeffs 176s Found explicit loop category alias: t for atom_type_scat 176s Target id: _refln.a_calc 176s Target id: _model_site.fract_xyz 176s Found explicit loop category alias: m for model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _exptl_crystal.density_diffrn 176s Target id: _cell.reciprocal_vector_b 176s Found explicit loop category alias: c for cell 176s Target id: _refln.a_meas 176s Target id: _cell.reciprocal_length_c 176s Target id: _space_group_symop.r 176s Target id: _diffrn_reflns_transf_matrix.tij 176s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 176s Target id: _atom_site_aniso.type_symbol 176s Target id: _space_group.multiplicity 176s Target id: _model_site.radius_bond 176s Found explicit loop category alias: m for model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s Target id: _cell.reciprocal_vector_a 176s Found explicit loop category alias: c for cell 176s Target id: _space_group.crystal_system 176s Target id: _cell.metric_tensor 176s Found explicit loop category alias: c for cell 176s Target id: _geom_hbond.distance_ha 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _model_site.cartn_xyz 176s Found explicit loop category alias: m for model_site 176s Target id: _space_group_symop.t 176s Target id: _atom_type.key 176s Target id: _cell.volume 176s Found explicit loop category alias: c for cell 176s Target id: _cell.reciprocal_vector_c 176s Found explicit loop category alias: c for cell 176s Target id: _atom_type_scat.dispersion_imag 176s Found explicit loop category alias: q for atom_type_scat 176s Target id: _geom_hbond.distance_da 176s Found explicit loop category alias: g for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _refln.f_complex 176s Found explicit loop category alias: r for refln 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type_scat 176s Target id: _atom_type_scat.dispersion_real 176s Found explicit loop category alias: q for atom_type_scat 176s Target id: _refine_diff.density_max 176s Target id: _atom_sites_cartn_transform.mat_13 176s Target id: _atom_site.type_symbol 176s Target id: _cell.reciprocal_orthogonal_matrix 176s Target id: _atom_sites_fract_transform.matrix 176s Found explicit loop category alias: a for atom_sites_fract_transform 176s Target id: geom_angle 176s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 176s dmin = ciffile['_geom.bond_distance_min'] 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for i in __loop_range1: 176s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for j in __loop_range2: 176s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 176s continue 176s 176s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 176s 176s d1 = numpy.linalg.norm( v1) 176s 176s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 176s continue 176s 176s 176s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 176s 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range3 = range(len(ciffile[__pycitems[0]])) 176s __loop_range3 = [a for a in __loop_range3 if a > j] 176s for k in __loop_range3: 176s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 176s continue 176s 176s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 176s 176s d2 = numpy.linalg.norm( v2) 176s 176s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 176s continue 176s 176s 176s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 176s 176s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 176s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 176s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 176s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 176s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 176s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 176s 176s 176s 176s 176s 176s 176s 176s 176s Target id: _refine_diff.density_rms 176s Target id: _cell.atomic_mass 176s Target id: _reflns_shell.d_res_limits 176s Found explicit loop category alias: s for reflns_shell 176s Target id: atom_type 176s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 176s typelist = list() 176s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_atom_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 176s if type not in typelist: 176s typelist = drel_runtime.aug_append(typelist,type) 176s 176s 176s 176s for type in copy(typelist): 176s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 176s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 176s 176s 176s 176s Target id: _refln.intensity_calc 176s Target id: _refine_diff.density_min 176s Target id: _atom_site.site_symmetry_multiplicity 176s Found explicit loop category alias: a for atom_site 176s Target id: _exptl_crystal.colour 176s Target id: _cell_measurement_refln.hkl 176s Found explicit loop category alias: c for cell_measurement_refln 176s Target id: model_site 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_type 176s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 176s atomlist = list() 176s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_atom_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 176s 176s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 176s 176s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 176s 176s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 176s 176s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 176s 176s 176s molelist = list() 176s dmin = ciffile['_geom.bond_distance_min'] 176s m = 0 176s n = 0 176s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 176s if m1!=0: 176s continue 176s 176s m = drel_runtime.aug_add(m,1) 176s 176s n = drel_runtime.aug_add(n,1) 176s 176s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 176s 176s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 176s 176s while True: 176s connect = "no" 176s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 176s if m2!=m: 176s continue 176s 176s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 176s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 176s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_space_group_symop.id'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for ns in __loop_range2: 176s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 176s bxyz,tran = Closest( axyz,a2,ciffile) 176s 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 176s 176s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 176s 176s if d>dmin and d %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range1 = range(len(ciffile[__pycitems[0]])) 176s for __pi1 in __loop_range1: 176s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 176s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 176s 176s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_model_site.label'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range2 = range(len(ciffile[__pycitems[0]])) 176s for __pi2 in __loop_range2: 176s if ciffile["_model_site.symop"][__pi2]!='1_555': 176s continue 176s 176s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 176s 176s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 176s 176s label = ciffile["_model_site.label"][__pi2] 176s 176s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 176s print('names in cat = %s' % repr(__pyallitems)) 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('names in cat -> %s' % repr(__pycitems)) 176s if len(__pycitems)==0: 176s __pydummy = ciffile['_space_group_symop.id'] 176s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 176s print('After category creation, names in cat ->' + repr(__pycitems)) 176s 176s __loop_range3 = range(len(ciffile[__pycitems[0]])) 176s for ns in __loop_range3: 176s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 176s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 176s tran = list( StarList([i,j,k])) 176s bxyz = drel_runtime.drel_add(axyz,tran) 176s 176s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 176s 176s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 176s 176s if dradc: 176s continue 176s 176s 176s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 176s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 176s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 176s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 176s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s 176s Target id: _cell.reciprocal_length_b 176s Target id: _refln.sin_theta_over_lambda 176s Found explicit loop category alias: r for refln 176s Target id: _refln.phase_calc 176s Target id: _atom_sites_cartn_transform.vector 176s Target id: _reflns.limit_min 176s Found explicit loop category alias: t for reflns 176s Target id: _cell.reciprocal_angle_alpha 176s Found explicit loop category alias: c for cell 176s Target id: _space_group_symop.seitz_matrix 176s Target id: _geom_contact.distance 176s Found explicit loop category alias: c for geom_contact 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _cell.reciprocal_metric_tensor 176s Found explicit loop category alias: c for cell 176s Target id: geom_torsion 176s Syntax error at position 1410, line 108957 token =, value = 176s Surrounding text: .atom_site_label_1 = m1.label 176s .atom_site_label_2 *= m2.label 176s .atom_site_label_3 = m3.label 176s 176s Syntax error in method for geom_torsion; leaving as is 176s ("", 'SyntaxError()') 176s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 176s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 176s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 176s tok = call_errorfunc(self.errorfunc, errtoken, self) 176s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 176s r = errorfunc(token) 176s ^^^^^^^^^^^^^^^^ 176s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 176s raise SyntaxError 176s None 176s Target id: _exptl_crystal.f_000 176s Target id: _geom_hbond.angle_dha 176s Found explicit loop category alias: a for geom_hbond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _diffrn_reflns.limit_min 176s Found explicit loop category alias: t for diffrn_reflns 176s Target id: _cell.orthogonal_matrix 176s Found explicit loop category alias: c for cell 176s Target id: _atom_sites_cartn_transform.mat_11 176s Target id: _atom_sites_cartn_transform.mat_22 176s Target id: _atom_type.number_in_cell 176s Found explicit loop category alias: t for atom_type 176s Target id: _cell.reciprocal_length_a 176s Target id: _atom_sites_cartn_transform.mat_31 176s Target id: _atom_site.cartn_xyz 176s Found explicit loop category alias: a for atom_site 176s Target id: _atom_type_scat.dispersion 176s Found explicit loop category alias: s for atom_type_scat 176s Target id: _refln.b_meas 176s Target id: _cell.convert_uiso_to_uij 176s Found explicit loop category alias: c for cell 176s Target id: _geom_bond.distance 176s Found explicit loop category alias: b for geom_bond 176s Found category used as item tag: subscribing 176s Set sub_subject to atom_site 176s Target id: _cell.reciprocal_angle_beta 176s Found explicit loop category alias: c for cell 176s Target id: _atom_site_aniso.matrix_u 176s Found explicit loop category alias: a for atom_site_aniso 176s Target id: _refln.form_factor_table 176s Found explicit loop category alias: r for refln 176s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 176s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 176s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 176s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 176s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 176s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 176s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 176s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 176s def AtomType (s,ciffile): 176s m = len( s) 176s n = 1 176s 176s if m>1 and s[1] not in '0123456789': 176s n = 2 176s 176s 176s if m>2 and s[2] in '+-': 176s n = 3 176s 176s 176s if m>3 and s[3] in '+-': 176s n = 4 176s 176s 176s AtomType = s[0:n] 176s 176s 176s return AtomType 176s 176s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 176s def Closest (v,w,ciffile): 176s d = numpy.subtract(v,w) 176s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 176s 176s Closest = list( [drel_runtime.drel_add(v,t),t]) 176s 176s 176s return Closest 176s 176s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 176s def SeitzFromJones (j,ciffile): 176s joneschrs = "123456xyz/,+- " 176s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 176s 176s axis = 0 176s 176s sign = 1 176s 176s inum = 0 176s 176s for i in range(0,numpy.subtract(len( j),1)+1,1): 176s c = j[i] 176s if c not in joneschrs: 176s print( 'illegal char in symmetry xyz') 176s 176s 176s if c==' ': 176s continue 176s 176s 176s if c==',': 176s axis = drel_runtime.aug_add(axis,1) 176s inum = 0 176s 176s sign = 1 176s 176s 176s elif c=='+': 176s sign = drel_runtime.drel_dot(+1,1) 176s 176s elif c=='-': 176s sign = drel_runtime.drel_dot(-1,1) 176s 176s elif c=='x': 176s s[axis,0] = sign 176s 176s elif c=='y': 176s s[axis,1] = sign 176s 176s elif c=='z': 176s s[axis,2] = sign 176s 176s else: 176s if inum==0: 176s m = int( c) 176s 176s if inum==1 and c!='/': 176s print( 'illegal num in symmetry xyz') 176s 176s 176s if inum==2: 176s n = int( c) 176s if n==5: 176s print( 'illegal translation in symmetry xyz') 176s 176s 176s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 176s 176s sign = 1 176s 176s 176s 176s inum = drel_runtime.aug_add(inum,1) 176s 176s 176s 176s 176s 176s SeitzFromJones = s 176s 176s 176s return SeitzFromJones 179s . 179s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 179s def Symop (n,t,ciffile): 179s d = drel_runtime.drel_add(t,5) 179s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 179s 179s 179s return Symop 179s 179s Set sub_subject to space_group_symop 179s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 179s def SymEquiv (c,x,ciffile): 179s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 179s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 179s 179s 179s return SymEquiv 179s 179s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 179s def SymLat (s,ciffile): 179s if s[0]==' ': 179s v = StarList([5,5,5]) 179s 179s else: 179s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 179s 179s SymLat = numpy.subtract(v,5) 179s 179s 179s return SymLat 179s 179s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 179s def SymKey (s,ciffile): 179s if s=='.': 179s n = 1 179s 179s else: 179s n = int( s[0]) 179s 179s SymKey = n 179s 179s 179s return SymKey 179s 179s CIF_CORE3.0.06 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 179s TEMPL_ATTR1.4.08 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 179s COM_VAL1.4.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 179s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 179s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 179s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 179s Doing full dictionary initialisation 179s Target id: _refln.f_meas 179s Target id: _space_group_symop.rt 179s Target id: _model_site.adp_matrix_beta 179s Found explicit loop category alias: m for model_site 179s Set sub_subject to atom_site 179s Set sub_subject to space_group_symop 179s Target id: geom_bond 179s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 179s dmin = ciffile['_geom.bond_distance_min'] 179s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for i in __loop_range1: 179s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for j in __loop_range2: 179s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 179s continue 179s 179s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 179s 179s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 179s continue 179s 179s 179s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 179s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 179s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 179s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 179s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 179s 179s 179s 179s 179s 179s 179s Target id: _refln.f_calc 179s Target id: _refln.f_squared_calc 179s Target id: _refln.f_squared_meas_su 179s Target id: _diffrn_orient_matrix.ubij 179s Found explicit loop category alias: o for diffrn_orient_matrix 179s Target id: _atom_sites_cartn_transform.mat_23 179s Target id: _diffrn_orient_refln.hkl 179s Found explicit loop category alias: a for diffrn_orient_refln 179s Target id: _geom_hbond.distance_dh 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _cell.convert_uij_to_betaij 179s Found explicit loop category alias: c for cell 179s Target id: _atom_sites_fract_transform.vector 179s Found explicit loop category alias: t for atom_sites_fract_transform 179s Target id: _model_site.adp_eigen_system 179s Target id: _atom_site.tensor_beta 179s Found explicit loop category alias: a for atom_site 179s Target id: _display_colour.rgb 179s Found explicit loop category alias: c for display_colour 179s Target id: _atom_type.radius_contact 179s Target id: _refln.hkl 179s Found explicit loop category alias: r for refln 179s Target id: _atom_site.fract_xyz 179s Found explicit loop category alias: a for atom_site 179s Target id: _diffrn_refln.hkl 179s Found explicit loop category alias: a for diffrn_refln 179s Target id: _refine_ls.r_factor_all 179s Target id: _exptl_crystal_face.hkl 179s Found explicit loop category alias: f for exptl_crystal_face 179s Target id: _atom_sites_cartn_transform.mat_21 179s Target id: _cell.vector_a 179s Target id: _space_group_symop.id 179s Target id: _cell.reciprocal_angle_gamma 179s Found explicit loop category alias: c for cell 179s Target id: _refln.f_squared_meas 179s Target id: _refine_ls.f_calc_precision 179s Target id: _atom_site_aniso.matrix_b 179s Found explicit loop category alias: a for atom_site_aniso 179s Target id: _atom_sites_cartn_transform.mat_33 179s Target id: _refln.f_meas_su 179s Target id: _model_site.type_symbol 179s Target id: _geom_angle.value 179s Found explicit loop category alias: a for geom_angle 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _diffrn_reflns.limit_max 179s Found explicit loop category alias: t for diffrn_reflns 179s Target id: _cell.vector_b 179s Target id: _atom_sites_cartn_transform.mat_32 179s Target id: _cell.vector_c 179s Target id: _reflns.limit_max 179s Found explicit loop category alias: t for reflns 179s Target id: _atom_sites_cartn_transform.matrix 179s Target id: _diffrn_standard_refln.hkl 179s Found explicit loop category alias: d for diffrn_standard_refln 179s Target id: _atom_sites_cartn_transform.mat_12 179s Target id: _atom_type_scat.hi_ang_fox_coeffs 179s Found explicit loop category alias: t for atom_type_scat 179s Target id: _refln.a_calc 179s Target id: _model_site.fract_xyz 179s Found explicit loop category alias: m for model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _exptl_crystal.density_diffrn 179s Target id: _cell.reciprocal_vector_b 179s Found explicit loop category alias: c for cell 179s Target id: _refln.a_meas 179s Target id: _cell.reciprocal_length_c 179s Target id: _space_group_symop.r 179s Target id: _diffrn_reflns_transf_matrix.tij 179s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 179s Target id: _atom_site_aniso.type_symbol 179s Target id: _space_group.multiplicity 179s Target id: _model_site.radius_bond 179s Found explicit loop category alias: m for model_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type 179s Target id: _cell.reciprocal_vector_a 179s Found explicit loop category alias: c for cell 179s Target id: _space_group.crystal_system 179s Target id: _cell.metric_tensor 179s Found explicit loop category alias: c for cell 179s Target id: _geom_hbond.distance_ha 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _model_site.cartn_xyz 179s Found explicit loop category alias: m for model_site 179s Target id: _space_group_symop.t 179s Target id: _atom_type.key 179s Target id: _cell.volume 179s Found explicit loop category alias: c for cell 179s Target id: _cell.reciprocal_vector_c 179s Found explicit loop category alias: c for cell 179s Target id: _atom_type_scat.dispersion_imag 179s Found explicit loop category alias: q for atom_type_scat 179s Target id: _geom_hbond.distance_da 179s Found explicit loop category alias: g for geom_hbond 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_site 179s Target id: _refln.f_complex 179s Found explicit loop category alias: r for refln 179s Found category used as item tag: subscribing 179s Set sub_subject to atom_type_scat 179s Target id: _atom_type_scat.dispersion_real 179s Found explicit loop category alias: q for atom_type_scat 179s Target id: _refine_diff.density_max 179s Target id: _atom_sites_cartn_transform.mat_13 179s Target id: _atom_site.type_symbol 179s Target id: _cell.reciprocal_orthogonal_matrix 179s Target id: _atom_sites_fract_transform.matrix 179s Found explicit loop category alias: a for atom_sites_fract_transform 179s Target id: geom_angle 179s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 179s dmin = ciffile['_geom.bond_distance_min'] 179s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range1 = range(len(ciffile[__pycitems[0]])) 179s for i in __loop_range1: 179s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 179s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('After category creation, names in cat ->' + repr(__pycitems)) 179s 179s __loop_range2 = range(len(ciffile[__pycitems[0]])) 179s for j in __loop_range2: 179s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 179s continue 179s 179s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 179s 179s d1 = numpy.linalg.norm( v1) 179s 179s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 179s continue 179s 179s 179s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 179s 179s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 179s print('names in cat = %s' % repr(__pyallitems)) 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 179s print('names in cat -> %s' % repr(__pycitems)) 179s if len(__pycitems)==0: 179s __pydummy = ciffile['_model_site.label'] 179s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range3 = range(len(ciffile[__pycitems[0]])) 180s __loop_range3 = [a for a in __loop_range3 if a > j] 180s for k in __loop_range3: 180s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 180s continue 180s 180s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 180s 180s d2 = numpy.linalg.norm( v2) 180s 180s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 180s continue 180s 180s 180s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 180s 180s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 180s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 180s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 180s 180s 180s 180s 180s 180s 180s 180s 180s Target id: _refine_diff.density_rms 180s Target id: _cell.atomic_mass 180s Target id: _reflns_shell.d_res_limits 180s Found explicit loop category alias: s for reflns_shell 180s Target id: atom_type 180s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 180s typelist = list() 180s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_atom_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 180s if type not in typelist: 180s typelist = drel_runtime.aug_append(typelist,type) 180s 180s 180s 180s for type in copy(typelist): 180s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 180s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 180s 180s 180s 180s Target id: _refln.intensity_calc 180s Target id: _refine_diff.density_min 180s Target id: _atom_site.site_symmetry_multiplicity 180s Found explicit loop category alias: a for atom_site 180s Target id: _exptl_crystal.colour 180s Target id: _cell_measurement_refln.hkl 180s Found explicit loop category alias: c for cell_measurement_refln 180s Target id: model_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type 180s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 180s atomlist = list() 180s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_atom_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 180s 180s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 180s 180s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 180s 180s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 180s 180s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 180s 180s 180s molelist = list() 180s dmin = ciffile['_geom.bond_distance_min'] 180s m = 0 180s n = 0 180s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 180s if m1!=0: 180s continue 180s 180s m = drel_runtime.aug_add(m,1) 180s 180s n = drel_runtime.aug_add(n,1) 180s 180s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 180s 180s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 180s 180s while True: 180s connect = "no" 180s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 180s if m2!=m: 180s continue 180s 180s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 180s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_space_group_symop.id'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for ns in __loop_range2: 180s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 180s bxyz,tran = Closest( axyz,a2,ciffile) 180s 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 180s 180s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 180s 180s if d>dmin and d %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 180s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 180s 180s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for __pi2 in __loop_range2: 180s if ciffile["_model_site.symop"][__pi2]!='1_555': 180s continue 180s 180s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 180s 180s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 180s 180s label = ciffile["_model_site.label"][__pi2] 180s 180s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_space_group_symop.id'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range3 = range(len(ciffile[__pycitems[0]])) 180s for ns in __loop_range3: 180s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 180s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s tran = list( StarList([i,j,k])) 180s bxyz = drel_runtime.drel_add(axyz,tran) 180s 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 180s 180s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 180s 180s if dradc: 180s continue 180s 180s 180s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 180s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 180s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 180s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 180s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s Target id: _cell.reciprocal_length_b 180s Target id: _refln.sin_theta_over_lambda 180s Found explicit loop category alias: r for refln 180s Target id: _refln.phase_calc 180s Target id: _atom_sites_cartn_transform.vector 180s Target id: _reflns.limit_min 180s Found explicit loop category alias: t for reflns 180s Target id: _cell.reciprocal_angle_alpha 180s Found explicit loop category alias: c for cell 180s Target id: _space_group_symop.seitz_matrix 180s Target id: _geom_contact.distance 180s Found explicit loop category alias: c for geom_contact 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _cell.reciprocal_metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: geom_torsion 180s Syntax error at position 1410, line 115011 token =, value = 180s Surrounding text: .atom_site_label_1 = m1.label 180s .atom_site_label_2 *= m2.label 180s .atom_site_label_3 = m3.label 180s 180s Syntax error in method for geom_torsion; leaving as is 180s ("", 'SyntaxError()') 180s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 180s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 180s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 180s tok = call_errorfunc(self.errorfunc, errtoken, self) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 180s r = errorfunc(token) 180s ^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 180s raise SyntaxError 180s None 180s Target id: _exptl_crystal.f_000 180s Target id: _geom_hbond.angle_dha 180s Found explicit loop category alias: a for geom_hbond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _diffrn_reflns.limit_min 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _cell.orthogonal_matrix 180s Found explicit loop category alias: c for cell 180s Target id: _atom_sites_cartn_transform.mat_11 180s Target id: _atom_sites_cartn_transform.mat_22 180s Target id: _atom_type.number_in_cell 180s Found explicit loop category alias: t for atom_type 180s Target id: _cell.reciprocal_length_a 180s Target id: _atom_sites_cartn_transform.mat_31 180s Target id: _atom_site.cartn_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _atom_type_scat.dispersion 180s Found explicit loop category alias: s for atom_type_scat 180s Target id: _refln.b_meas 180s Target id: _cell.convert_uiso_to_uij 180s Found explicit loop category alias: c for cell 180s Target id: _geom_bond.distance 181s Found explicit loop category alias: b for geom_bond. 181s Found category used as item tag: subscribing 181s Set sub_subject to atom_site 181s Target id: _cell.reciprocal_angle_beta 181s Found explicit loop category alias: c for cell 181s Target id: _atom_site_aniso.matrix_u 181s Found explicit loop category alias: a for atom_site_aniso 181s Target id: _refln.form_factor_table 181s Found explicit loop category alias: r for refln 181s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 181s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 181s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 181s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 181s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 181s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 181s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 181s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 181s def AtomType (s,ciffile): 181s m = len( s) 181s n = 1 181s 181s if m>1 and s[1] not in '0123456789': 181s n = 2 181s 181s 181s if m>2 and s[2] in '+-': 181s n = 3 181s 181s 181s if m>3 and s[3] in '+-': 181s n = 4 181s 181s 181s AtomType = s[0:n] 181s 181s 181s return AtomType 181s 181s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 181s def Closest (v,w,ciffile): 181s d = numpy.subtract(v,w) 181s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 181s 181s Closest = list( [drel_runtime.drel_add(v,t),t]) 181s 181s 181s return Closest 181s 181s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 181s def SeitzFromJones (j,ciffile): 181s joneschrs = "123456xyz/,+- " 181s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 181s 181s axis = 0 181s 181s sign = 1 181s 181s inum = 0 181s 181s for i in range(0,numpy.subtract(len( j),1)+1,1): 181s c = j[i] 181s if c not in joneschrs: 181s print( 'illegal char in symmetry xyz') 181s 181s 181s if c==' ': 181s continue 181s 181s 181s if c==',': 181s axis = drel_runtime.aug_add(axis,1) 181s inum = 0 181s 181s sign = 1 181s 181s 181s elif c=='+': 181s sign = drel_runtime.drel_dot(+1,1) 181s 181s elif c=='-': 181s sign = drel_runtime.drel_dot(-1,1) 181s 181s elif c=='x': 181s s[axis,0] = sign 181s 181s elif c=='y': 181s s[axis,1] = sign 181s 181s elif c=='z': 181s s[axis,2] = sign 181s 181s else: 181s if inum==0: 181s m = int( c) 181s 181s if inum==1 and c!='/': 181s print( 'illegal num in symmetry xyz') 181s 181s 181s if inum==2: 181s n = int( c) 181s if n==5: 181s print( 'illegal translation in symmetry xyz') 181s 181s 181s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 181s 181s sign = 1 181s 181s 181s 181s inum = drel_runtime.aug_add(inum,1) 181s 181s 181s 181s 181s 181s SeitzFromJones = s 181s 181s 181s return SeitzFromJones 181s 181s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 181s def Symop (n,t,ciffile): 181s d = drel_runtime.drel_add(t,5) 181s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 181s 181s 181s return Symop 181s 181s Set sub_subject to space_group_symop 181s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 181s def SymEquiv (c,x,ciffile): 181s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 181s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 181s 181s 181s return SymEquiv 181s 181s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 181s def SymLat (s,ciffile): 181s if s[0]==' ': 181s v = StarList([5,5,5]) 181s 181s else: 181s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 181s 181s SymLat = numpy.subtract(v,5) 181s 181s 181s return SymLat 181s 181s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 181s def SymKey (s,ciffile): 181s if s=='.': 181s n = 1 181s 181s else: 181s n = int( s[0]) 181s 181s SymKey = n 181s 181s 181s return SymKey 181s 181s CIF_CORE3.0.06 is a DDLm dictionary 181s Import mode All applied to following frames 182s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 182s TEMPL_ATTR1.4.08 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 182s COM_VAL1.4.05 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 182s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 182s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 182s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 182s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 182s Doing full dictionary initialisation 182s Target id: _refln.f_meas 182s Target id: _space_group_symop.rt 182s Target id: _model_site.adp_matrix_beta 182s Found explicit loop category alias: m for model_site 182s Set sub_subject to atom_site 182s Set sub_subject to space_group_symop 182s Target id: geom_bond 182s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 182s dmin = ciffile['_geom.bond_distance_min'] 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for i in __loop_range1: 182s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for j in __loop_range2: 182s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 182s continue 182s 182s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 182s 182s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 182s continue 182s 182s 182s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 182s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 182s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 182s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 182s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 182s 182s 182s 182s 182s 182s 182s Target id: _refln.f_calc 182s Target id: _refln.f_squared_calc 182s Target id: _refln.f_squared_meas_su 182s Target id: _diffrn_orient_matrix.ubij 182s Found explicit loop category alias: o for diffrn_orient_matrix 182s Target id: _atom_sites_cartn_transform.mat_23 182s Target id: _diffrn_orient_refln.hkl 182s Found explicit loop category alias: a for diffrn_orient_refln 182s Target id: _geom_hbond.distance_dh 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _cell.convert_uij_to_betaij 182s Found explicit loop category alias: c for cell 182s Target id: _atom_sites_fract_transform.vector 182s Found explicit loop category alias: t for atom_sites_fract_transform 182s Target id: _model_site.adp_eigen_system 182s Target id: _atom_site.tensor_beta 182s Found explicit loop category alias: a for atom_site 182s Target id: _display_colour.rgb 182s Found explicit loop category alias: c for display_colour 182s Target id: _atom_type.radius_contact 182s Target id: _refln.hkl 182s Found explicit loop category alias: r for refln 182s Target id: _atom_site.fract_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _diffrn_refln.hkl 182s Found explicit loop category alias: a for diffrn_refln 182s Target id: _refine_ls.r_factor_all 182s Target id: _exptl_crystal_face.hkl 182s Found explicit loop category alias: f for exptl_crystal_face 182s Target id: _atom_sites_cartn_transform.mat_21 182s Target id: _cell.vector_a 182s Target id: _space_group_symop.id 182s Target id: _cell.reciprocal_angle_gamma 182s Found explicit loop category alias: c for cell 182s Target id: _refln.f_squared_meas 182s Target id: _refine_ls.f_calc_precision 182s Target id: _atom_site_aniso.matrix_b 182s Found explicit loop category alias: a for atom_site_aniso 182s Target id: _atom_sites_cartn_transform.mat_33 182s Target id: _refln.f_meas_su 182s Target id: _model_site.type_symbol 182s Target id: _geom_angle.value 182s Found explicit loop category alias: a for geom_angle 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _diffrn_reflns.limit_max 182s Found explicit loop category alias: t for diffrn_reflns 182s Target id: _cell.vector_b 182s Target id: _atom_sites_cartn_transform.mat_32 182s Target id: _cell.vector_c 182s Target id: _reflns.limit_max 182s Found explicit loop category alias: t for reflns 182s Target id: _atom_sites_cartn_transform.matrix 182s Target id: _diffrn_standard_refln.hkl 182s Found explicit loop category alias: d for diffrn_standard_refln 182s Target id: _atom_sites_cartn_transform.mat_12 182s Target id: _atom_type_scat.hi_ang_fox_coeffs 182s Found explicit loop category alias: t for atom_type_scat 182s Target id: _refln.a_calc 182s Target id: _model_site.fract_xyz 182s Found explicit loop category alias: m for model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _exptl_crystal.density_diffrn 182s Target id: _cell.reciprocal_vector_b 182s Found explicit loop category alias: c for cell 182s Target id: _refln.a_meas 182s Target id: _cell.reciprocal_length_c 182s Target id: _space_group_symop.r 182s Target id: _diffrn_reflns_transf_matrix.tij 182s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 182s Target id: _atom_site_aniso.type_symbol 182s Target id: _space_group.multiplicity 182s Target id: _model_site.radius_bond 182s Found explicit loop category alias: m for model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s Target id: _cell.reciprocal_vector_a 182s Found explicit loop category alias: c for cell 182s Target id: _space_group.crystal_system 182s Target id: _cell.metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: _geom_hbond.distance_ha 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _model_site.cartn_xyz 182s Found explicit loop category alias: m for model_site 182s Target id: _space_group_symop.t 182s Target id: _atom_type.key 182s Target id: _cell.volume 182s Found explicit loop category alias: c for cell 182s Target id: _cell.reciprocal_vector_c 182s Found explicit loop category alias: c for cell 182s Target id: _atom_type_scat.dispersion_imag 182s Found explicit loop category alias: q for atom_type_scat 182s Target id: _geom_hbond.distance_da 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _refln.f_complex 182s Found explicit loop category alias: r for refln 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type_scat 182s Target id: _atom_type_scat.dispersion_real 182s Found explicit loop category alias: q for atom_type_scat 182s Target id: _refine_diff.density_max 182s Target id: _atom_sites_cartn_transform.mat_13 182s Target id: _atom_site.type_symbol 182s Target id: _cell.reciprocal_orthogonal_matrix 182s Target id: _atom_sites_fract_transform.matrix 182s Found explicit loop category alias: a for atom_sites_fract_transform 182s Target id: geom_angle 182s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 182s dmin = ciffile['_geom.bond_distance_min'] 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for i in __loop_range1: 182s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for j in __loop_range2: 182s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 182s continue 182s 182s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 182s 182s d1 = numpy.linalg.norm( v1) 182s 182s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 182s continue 182s 182s 182s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 182s 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range3 = range(len(ciffile[__pycitems[0]])) 182s __loop_range3 = [a for a in __loop_range3 if a > j] 182s for k in __loop_range3: 182s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 182s continue 182s 182s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 182s 182s d2 = numpy.linalg.norm( v2) 182s 182s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 182s continue 182s 182s 182s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 182s 182s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 182s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 182s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 182s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 182s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 182s 182s 182s 182s 182s 182s 182s 182s 182s Target id: _refine_diff.density_rms 182s Target id: _cell.atomic_mass 182s Target id: _reflns_shell.d_res_limits 182s Found explicit loop category alias: s for reflns_shell 182s Target id: atom_type 182s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 182s typelist = list() 182s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_atom_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 182s if type not in typelist: 182s typelist = drel_runtime.aug_append(typelist,type) 182s 182s 182s 182s for type in copy(typelist): 182s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 182s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 182s 182s 182s 182s Target id: _refln.intensity_calc 182s Target id: _refine_diff.density_min 182s Target id: _atom_site.site_symmetry_multiplicity 182s Found explicit loop category alias: a for atom_site 182s Target id: _exptl_crystal.colour 182s Target id: _cell_measurement_refln.hkl 182s Found explicit loop category alias: c for cell_measurement_refln 182s Target id: model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 182s atomlist = list() 182s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_atom_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 182s 182s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 182s 182s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 182s 182s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 182s 182s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 182s 182s 182s molelist = list() 182s dmin = ciffile['_geom.bond_distance_min'] 182s m = 0 182s n = 0 182s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 182s if m1!=0: 182s continue 182s 182s m = drel_runtime.aug_add(m,1) 182s 182s n = drel_runtime.aug_add(n,1) 182s 182s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 182s 182s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 182s 182s while True: 182s connect = "no" 182s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 182s if m2!=m: 182s continue 182s 182s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 182s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_space_group_symop.id'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for ns in __loop_range2: 182s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 182s bxyz,tran = Closest( axyz,a2,ciffile) 182s 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 182s 182s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 182s 182s if d>dmin and d %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 182s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 182s 182s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for __pi2 in __loop_range2: 182s if ciffile["_model_site.symop"][__pi2]!='1_555': 182s continue 182s 182s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 182s 182s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 182s 182s label = ciffile["_model_site.label"][__pi2] 182s 182s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_space_group_symop.id'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range3 = range(len(ciffile[__pycitems[0]])) 182s for ns in __loop_range3: 182s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 182s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s tran = list( StarList([i,j,k])) 182s bxyz = drel_runtime.drel_add(axyz,tran) 182s 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 182s 182s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 182s 182s if dradc: 182s continue 182s 182s 182s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 182s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 182s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 182s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 182s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s Target id: _cell.reciprocal_length_b 182s Target id: _refln.sin_theta_over_lambda 182s Found explicit loop category alias: r for refln 182s Target id: _refln.phase_calc 182s Target id: _atom_sites_cartn_transform.vector 182s Target id: _reflns.limit_min 182s Found explicit loop category alias: t for reflns 182s Target id: _cell.reciprocal_angle_alpha 182s Found explicit loop category alias: c for cell 182s Target id: _space_group_symop.seitz_matrix 182s Target id: _geom_contact.distance 182s Found explicit loop category alias: c for geom_contact 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _cell.reciprocal_metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: geom_torsion 182s Syntax error at position 1410, line 121065 token =, value = 182s Surrounding text: .atom_site_label_1 = m1.label 182s .atom_site_label_2 *= m2.label 182s .atom_site_label_3 = m3.label 182s 182s Syntax error in method for geom_torsion; leaving as is 182s ("", 'SyntaxError()') 182s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 182s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 182s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 182s tok = call_errorfunc(self.errorfunc, errtoken, self) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 182s r = errorfunc(token) 182s ^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 182s raise SyntaxError 182s None 182s Target id: _exptl_crystal.f_000 182s Target id: _geom_hbond.angle_dha 182s Found explicit loop category alias: a for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _diffrn_reflns.limit_min 182s Found explicit loop category alias: t for diffrn_reflns 182s Target id: _cell.orthogonal_matrix 182s Found explicit loop category alias: c for cell 182s Target id: _atom_sites_cartn_transform.mat_11 182s Target id: _atom_sites_cartn_transform.mat_22 182s Target id: _atom_type.number_in_cell 182s Found explicit loop category alias: t for atom_type 182s Target id: _cell.reciprocal_length_a 182s Target id: _atom_sites_cartn_transform.mat_31 182s Target id: _atom_site.cartn_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _atom_type_scat.dispersion 182s Found explicit loop category alias: s for atom_type_scat 182s Target id: _refln.b_meas 182s Target id: _cell.convert_uiso_to_uij 182s Found explicit loop category alias: c for cell 182s Target id: _geom_bond.distance 182s Found explicit loop category alias: b for geom_bond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _cell.reciprocal_angle_beta 182s Found explicit loop category alias: c for cell 182s Target id: _atom_site_aniso.matrix_u 182s Found explicit loop category alias: a for atom_site_aniso 182s Target id: _refln.form_factor_table 182s Found explicit loop category alias: r for refln 182s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 182s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 182s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 182s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 182s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 182s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 182s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 182s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 182s def AtomType (s,ciffile): 182s m = len( s) 182s n = 1 182s 182s if m>1 and s[1] not in '0123456789': 182s n = 2 182s 182s 182s if m>2 and s[2] in '+-': 182s n = 3 182s 182s 182s if m>3 and s[3] in '+-': 182s n = 4 182s 182s 182s AtomType = s[0:n] 182s 182s 182s return AtomType 182s 182s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 182s def Closest (v,w,ciffile): 182s d = numpy.subtract(v,w) 182s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 182s 182s Closest = list( [drel_runtime.drel_add(v,t),t]) 182s 182s 182s return Closest 182s 182s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 182s def SeitzFromJones (j,ciffile): 182s joneschrs = "123456xyz/,+- " 182s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 182s 182s axis = 0 182s 182s sign = 1 182s 182s inum = 0 182s 182s for i in range(0,numpy.subtract(len( j),1)+1,1): 182s c = j[i] 182s if c not in joneschrs: 182s print( 'illegal char in symmetry xyz') 182s 182s 182s if c==' ': 182s continue 182s 182s 182s if c==',': 182s axis = drel_runtime.aug_add(axis,1) 182s inum = 0 182s 182s sign = 1 182s 182s 182s elif c=='+': 182s sign = drel_runtime.drel_dot(+1,1) 182s 182s elif c=='-': 182s sign = drel_runtime.drel_dot(-1,1) 182s 182s elif c=='x': 182s s[axis,0] = sign 182s 182s elif c=='y': 182s s[axis,1] = sign 182s 182s elif c=='z': 182s s[axis,2] = sign 182s 182s else: 182s if inum==0: 182s m = int( c) 182s 182s if inum==1 and c!='/': 182s print( 'illegal num in symmetry xyz') 182s 182s 182s if inum==2: 182s n = int( c) 182s if n==5: 182s print( 'illegal translation in symmetry xyz') 182s 182s 182s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 182s 182s sign = 1 182s 182s 182s 182s inum = drel_runtime.aug_add(inum,1) 182s 182s 182s 182s 182s 182s SeitzFromJones = s 182s 182s 182s return SeitzFromJones 184s . 184s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 184s def Symop (n,t,ciffile): 184s d = drel_runtime.drel_add(t,5) 184s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 184s 184s 184s return Symop 184s 184s Set sub_subject to space_group_symop 184s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 184s def SymEquiv (c,x,ciffile): 184s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 184s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 184s 184s 184s return SymEquiv 184s 184s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 184s def SymLat (s,ciffile): 184s if s[0]==' ': 184s v = StarList([5,5,5]) 184s 184s else: 184s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 184s 184s SymLat = numpy.subtract(v,5) 184s 184s 184s return SymLat 184s 184s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 184s def SymKey (s,ciffile): 184s if s=='.': 184s n = 1 184s 184s else: 184s n = int( s[0]) 184s 184s SymKey = n 184s 184s 184s return SymKey 184s 184s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 184s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 184s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 184s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 184s Keyed packet: ['O', '0', '15.999', '12'] 184s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 184s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 184s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 184s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 184s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 184s All recursive calls will set allow_defaults to False 184s Recursion watch: call stack: ['_atom_type.radius_bond'] 184s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 184s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 184s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 184s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 184s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 184s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 184s Turning [0.74, 0.77, 0.37] into string 184s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 184s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 184s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 184s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 184s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 184s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 184s Turning [0.74, 0.77, 0.37] into string 184s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 184s CIF_CORE3.0.06 is a DDLm dictionary 184s Import mode All applied to following frames 185s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 185s TEMPL_ATTR1.4.08 is a DDLm dictionary 185s Import mode All applied to following frames 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 185s COM_VAL1.4.05 is a DDLm dictionary 185s Import mode All applied to following frames 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 185s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 185s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 185s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 185s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 185s Doing full dictionary initialisation 185s Target id: _refln.f_meas 185s Target id: _space_group_symop.rt 185s Target id: _model_site.adp_matrix_beta 185s Found explicit loop category alias: m for model_site 185s Set sub_subject to atom_site 185s Set sub_subject to space_group_symop 185s Target id: geom_bond 185s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 185s dmin = ciffile['_geom.bond_distance_min'] 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for i in __loop_range1: 185s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for j in __loop_range2: 185s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 185s continue 185s 185s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 185s 185s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 185s continue 185s 185s 185s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 185s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 185s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 185s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 185s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 185s 185s 185s 185s 185s 185s 185s Target id: _refln.f_calc 185s Target id: _refln.f_squared_calc 185s Target id: _refln.f_squared_meas_su 185s Target id: _diffrn_orient_matrix.ubij 185s Found explicit loop category alias: o for diffrn_orient_matrix 185s Target id: _atom_sites_cartn_transform.mat_23 185s Target id: _diffrn_orient_refln.hkl 185s Found explicit loop category alias: a for diffrn_orient_refln 185s Target id: _geom_hbond.distance_dh 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _cell.convert_uij_to_betaij 185s Found explicit loop category alias: c for cell 185s Target id: _atom_sites_fract_transform.vector 185s Found explicit loop category alias: t for atom_sites_fract_transform 185s Target id: _model_site.adp_eigen_system 185s Target id: _atom_site.tensor_beta 185s Found explicit loop category alias: a for atom_site 185s Target id: _display_colour.rgb 185s Found explicit loop category alias: c for display_colour 185s Target id: _atom_type.radius_contact 185s Target id: _refln.hkl 185s Found explicit loop category alias: r for refln 185s Target id: _atom_site.fract_xyz 185s Found explicit loop category alias: a for atom_site 185s Target id: _diffrn_refln.hkl 185s Found explicit loop category alias: a for diffrn_refln 185s Target id: _refine_ls.r_factor_all 185s Target id: _exptl_crystal_face.hkl 185s Found explicit loop category alias: f for exptl_crystal_face 185s Target id: _atom_sites_cartn_transform.mat_21 185s Target id: _cell.vector_a 185s Target id: _space_group_symop.id 185s Target id: _cell.reciprocal_angle_gamma 185s Found explicit loop category alias: c for cell 185s Target id: _refln.f_squared_meas 185s Target id: _refine_ls.f_calc_precision 185s Target id: _atom_site_aniso.matrix_b 185s Found explicit loop category alias: a for atom_site_aniso 185s Target id: _atom_sites_cartn_transform.mat_33 185s Target id: _refln.f_meas_su 185s Target id: _model_site.type_symbol 185s Target id: _geom_angle.value 185s Found explicit loop category alias: a for geom_angle 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _diffrn_reflns.limit_max 185s Found explicit loop category alias: t for diffrn_reflns 185s Target id: _cell.vector_b 185s Target id: _atom_sites_cartn_transform.mat_32 185s Target id: _cell.vector_c 185s Target id: _reflns.limit_max 185s Found explicit loop category alias: t for reflns 185s Target id: _atom_sites_cartn_transform.matrix 185s Target id: _diffrn_standard_refln.hkl 185s Found explicit loop category alias: d for diffrn_standard_refln 185s Target id: _atom_sites_cartn_transform.mat_12 185s Target id: _atom_type_scat.hi_ang_fox_coeffs 185s Found explicit loop category alias: t for atom_type_scat 185s Target id: _refln.a_calc 185s Target id: _model_site.fract_xyz 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _exptl_crystal.density_diffrn 185s Target id: _cell.reciprocal_vector_b 185s Found explicit loop category alias: c for cell 185s Target id: _refln.a_meas 185s Target id: _cell.reciprocal_length_c 185s Target id: _space_group_symop.r 185s Target id: _diffrn_reflns_transf_matrix.tij 185s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 185s Target id: _atom_site_aniso.type_symbol 185s Target id: _space_group.multiplicity 185s Target id: _model_site.radius_bond 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Target id: _cell.reciprocal_vector_a 185s Found explicit loop category alias: c for cell 185s Target id: _space_group.crystal_system 185s Target id: _cell.metric_tensor 185s Found explicit loop category alias: c for cell 185s Target id: _geom_hbond.distance_ha 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _model_site.cartn_xyz 185s Found explicit loop category alias: m for model_site 185s Target id: _space_group_symop.t 185s Target id: _atom_type.key 185s Target id: _cell.volume 185s Found explicit loop category alias: c for cell 185s Target id: _cell.reciprocal_vector_c 185s Found explicit loop category alias: c for cell 185s Target id: _atom_type_scat.dispersion_imag 185s Found explicit loop category alias: q for atom_type_scat 185s Target id: _geom_hbond.distance_da 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _refln.f_complex 185s Found explicit loop category alias: r for refln 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type_scat 185s Target id: _atom_type_scat.dispersion_real 185s Found explicit loop category alias: q for atom_type_scat 185s Target id: _refine_diff.density_max 185s Target id: _atom_sites_cartn_transform.mat_13 185s Target id: _atom_site.type_symbol 185s Target id: _cell.reciprocal_orthogonal_matrix 185s Target id: _atom_sites_fract_transform.matrix 185s Found explicit loop category alias: a for atom_sites_fract_transform 185s Target id: geom_angle 185s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 185s dmin = ciffile['_geom.bond_distance_min'] 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for i in __loop_range1: 185s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for j in __loop_range2: 185s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 185s continue 185s 185s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 185s 185s d1 = numpy.linalg.norm( v1) 185s 185s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 185s continue 185s 185s 185s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 185s 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range3 = range(len(ciffile[__pycitems[0]])) 185s __loop_range3 = [a for a in __loop_range3 if a > j] 185s for k in __loop_range3: 185s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 185s continue 185s 185s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 185s 185s d2 = numpy.linalg.norm( v2) 185s 185s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 185s continue 185s 185s 185s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 185s 185s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 185s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 185s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 185s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 185s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 185s 185s 185s 185s 185s 185s 185s 185s 185s Target id: _refine_diff.density_rms 185s Target id: _cell.atomic_mass 185s Target id: _reflns_shell.d_res_limits 185s Found explicit loop category alias: s for reflns_shell 185s Target id: atom_type 185s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 185s typelist = list() 185s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_atom_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 185s if type not in typelist: 185s typelist = drel_runtime.aug_append(typelist,type) 185s 185s 185s 185s for type in copy(typelist): 185s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 185s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 185s 185s 185s 185s Target id: _refln.intensity_calc 185s Target id: _refine_diff.density_min 185s Target id: _atom_site.site_symmetry_multiplicity 185s Found explicit loop category alias: a for atom_site 185s Target id: _exptl_crystal.colour 185s Target id: _cell_measurement_refln.hkl 185s Found explicit loop category alias: c for cell_measurement_refln 185s Target id: model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 185s atomlist = list() 185s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_atom_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 185s 185s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 185s 185s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 185s 185s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 185s 185s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 185s 185s 185s molelist = list() 185s dmin = ciffile['_geom.bond_distance_min'] 185s m = 0 185s n = 0 185s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 185s if m1!=0: 185s continue 185s 185s m = drel_runtime.aug_add(m,1) 185s 185s n = drel_runtime.aug_add(n,1) 185s 185s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 185s 185s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 185s 185s while True: 185s connect = "no" 185s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 185s if m2!=m: 185s continue 185s 185s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 185s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_space_group_symop.id'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for ns in __loop_range2: 185s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 185s bxyz,tran = Closest( axyz,a2,ciffile) 185s 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 185s 185s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 185s 185s if d>dmin and d %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 185s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 185s 185s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for __pi2 in __loop_range2: 185s if ciffile["_model_site.symop"][__pi2]!='1_555': 185s continue 185s 185s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 185s 185s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 185s 185s label = ciffile["_model_site.label"][__pi2] 185s 185s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_space_group_symop.id'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range3 = range(len(ciffile[__pycitems[0]])) 185s for ns in __loop_range3: 185s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 185s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s tran = list( StarList([i,j,k])) 185s bxyz = drel_runtime.drel_add(axyz,tran) 185s 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 185s 185s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 185s 185s if dradc: 185s continue 185s 185s 185s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 185s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 185s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 185s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 185s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s Target id: _cell.reciprocal_length_b 185s Target id: _refln.sin_theta_over_lambda 185s Found explicit loop category alias: r for refln 185s Target id: _refln.phase_calc 185s Target id: _atom_sites_cartn_transform.vector 185s Target id: _reflns.limit_min 185s Found explicit loop category alias: t for reflns 185s Target id: _cell.reciprocal_angle_alpha 185s Found explicit loop category alias: c for cell 185s Target id: _space_group_symop.seitz_matrix 185s Target id: _geom_contact.distance 185s Found explicit loop category alias: c for geom_contact 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _cell.reciprocal_metric_tensor 185s Found explicit loop category alias: c for cell 185s Target id: geom_torsion 185s Syntax error at position 1410, line 127119 token =, value = 185s Surrounding text: .atom_site_label_1 = m1.label 185s .atom_site_label_2 *= m2.label 185s .atom_site_label_3 = m3.label 185s 185s Syntax error in method for geom_torsion; leaving as is 185s ("", 'SyntaxError()') 185s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 185s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 185s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 185s tok = call_errorfunc(self.errorfunc, errtoken, self) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 185s r = errorfunc(token) 185s ^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 185s raise SyntaxError 185s None 185s Target id: _exptl_crystal.f_000 185s Target id: _geom_hbond.angle_dha 185s Found explicit loop category alias: a for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _diffrn_reflns.limit_min 185s Found explicit loop category alias: t for diffrn_reflns 185s Target id: _cell.orthogonal_matrix 185s Found explicit loop category alias: c for cell 185s Target id: _atom_sites_cartn_transform.mat_11 185s Target id: _atom_sites_cartn_transform.mat_22 185s Target id: _atom_type.number_in_cell 185s Found explicit loop category alias: t for atom_type 185s Target id: _cell.reciprocal_length_a 185s Target id: _atom_sites_cartn_transform.mat_31 185s Target id: _atom_site.cartn_xyz 185s Found explicit loop category alias: a for atom_site 185s Target id: _atom_type_scat.dispersion 185s Found explicit loop category alias: s for atom_type_scat 185s Target id: _refln.b_meas 185s Target id: _cell.convert_uiso_to_uij 185s Found explicit loop category alias: c for cell 185s Target id: _geom_bond.distance 185s Found explicit loop category alias: b for geom_bond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _cell.reciprocal_angle_beta 185s Found explicit loop category alias: c for cell 185s Target id: _atom_site_aniso.matrix_u 185s Found explicit loop category alias: a for atom_site_aniso 185s Target id: _refln.form_factor_table 185s Found explicit loop category alias: r for refln 185s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 185s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 185s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 185s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 185s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 185s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 185s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 185s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 185s def AtomType (s,ciffile): 185s m = len( s) 185s n = 1 185s 185s if m>1 and s[1] not in '0123456789': 185s n = 2 185s 185s 185s if m>2 and s[2] in '+-': 185s n = 3 185s 185s 185s if m>3 and s[3] in '+-': 185s n = 4 185s 185s 185s AtomType = s[0:n] 185s 185s 185s return AtomType 185s 185s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 185s def Closest (v,w,ciffile): 185s d = numpy.subtract(v,w) 185s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 185s 185s Closest = list( [drel_runtime.drel_add(v,t),t]) 185s 185s 185s return Closest 185s 185s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 185s def SeitzFromJones (j,ciffile): 185s joneschrs = "123456xyz/,+- " 185s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 185s 185s axis = 0 185s 185s sign = 1 185s 185s inum = 0 185s 185s for i in range(0,numpy.subtract(len( j),1)+1,1): 185s c = j[i] 185s if c not in joneschrs: 185s print( 'illegal char in symmetry xyz') 185s 185s 185s if c==' ': 185s continue 185s 185s 185s if c==',': 185s axis = drel_runtime.aug_add(axis,1) 185s inum = 0 185s 185s sign = 1 185s 185s 185s elif c=='+': 185s sign = drel_runtime.drel_dot(+1,1) 185s 185s elif c=='-': 185s sign = drel_runtime.drel_dot(-1,1) 185s 185s elif c=='x': 185s s[axis,0] = sign 185s 185s elif c=='y': 185s s[axis,1] = sign 185s 185s elif c=='z': 185s s[axis,2] = sign 185s 185s else: 185s if inum==0: 185s m = int( c) 185s 185s if inum==1 and c!='/': 185s print( 'illegal num in symmetry xyz') 185s 185s 185s if inum==2: 185s n = int( c) 185s if n==5: 185s print( 'illegal translation in symmetry xyz') 185s 185s 185s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 185s 185s sign = 1 185s 185s 185s 185s inum = drel_runtime.aug_add(inum,1) 185s 185s 185s 185s 185s 185s SeitzFromJones = s 185s 185s 185s return SeitzFromJones 186s 186s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 186s def Symop (n,t,ciffile): 186s d = drel_runtime.drel_add(t,5) 186s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 186s 186s 186s return Symop 186s 186s Set sub_subject to space_group_symop 186s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 186s def SymEquiv (c,x,ciffile): 186s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 186s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 186s 186s 186s return SymEquiv 186s 186s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 186s def SymLat (s,ciffile): 186s if s[0]==' ': 186s v = StarList([5,5,5]) 186s 186s else: 186s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 186s 186s SymLat = numpy.subtract(v,5) 186s 186s 186s return SymLat 186s 186s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 186s def SymKey (s,ciffile): 186s if s=='.': 186s n = 1 186s 186s else: 186s n = int( s[0]) 186s 186s SymKey = n 186s 186s 186s return SymKey 186s 186s demo_dic0.1.1 is a DDLm dictionary 186s Import mode All applied to following frames 186s [] 186s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 186s Expansion list:{} 186s Expansion cat/obj values: {} 186s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 186s Doing full dictionary initialisation 186s Target id: _axis.vector 186s Target id: _simple_array_axis.vector_convention2 186s Found explicit loop category alias: saa for simple_array_axis 186s Target id: scan_array_data 186s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 186s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 186s 186s 186s 186s Target id: _axis.vector[1] 186s Target id: _axis.vector_convention2 186s Target id: _diffrn_scan_simple.axis_id 186s Found explicit loop category alias: dss for diffrn_scan_simple 186s Target id: _diffrn_scan.number_of_scanned_axes 186s Found explicit loop category alias: ds for diffrn_scan 186s Target id: _diffrn_scan.number_of_detectors 186s Target id: _diffrn_data_frame.key 186s Found explicit loop category alias: ddf for diffrn_data_frame 186s Target id: _full_frame.scan_id 186s Target id: _axis.vector[3] 186s Target id: simple_array_axis 186s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 186s seen_sets = list() 186s seen_axes = list() 186s coupled_sets = list() 186s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 186s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 186s 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 186s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 186s 186s else: 186s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 186s 186s 186s 186s coupled_axes = list() 186s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 186s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 186s 186s 186s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_axis.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 186s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 186s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 186s 186s 186s 186s 186s Target id: _diffrn_scan.frame_id_start 186s Found explicit loop category alias: ds for diffrn_scan 186s Target id: diffrn_scan_frame 186s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 186s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 186s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 186s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 186s 186s 186s 186s Target id: _diffrn_detector.number_of_elements 186s Found explicit loop category alias: dd for diffrn_detector 186s Target id: _full_frame.frame_id 186s Target id: _array_structure_list.id 186s Target id: _axis.offset 186s Target id: _simple_array_axis.offset_convention2 186s Found explicit loop category alias: saa for simple_array_axis 186s Target id: _diffrn_scan_axis.key 186s Target id: _diffrn_detector_element.key 186s Target id: _diffrn_data_frame.detector_element_key 186s Target id: diffrn_scan_simple_frames 186s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 186s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_scan_array_data.scan_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 186s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 186s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 186s 186s 186s 186s 186s Target id: _scan_array_data.array_data 186s Found explicit loop category alias: sad for scan_array_data 186s Set sub_subject to diffrn_scan 186s Set sub_subject to diffrn_scan_frame 186s Set sub_subject to full_frame 186s Set sub_subject to array_data 186s Target id: _array_structure_list_axis.id 186s Target id: _axis.key 186s Target id: _diffrn_detector_monolithic_element.key 186s Target id: _diffrn_scan_frame.key 186s Target id: array_data 186s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 186s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 186s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 186s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 186s 186s 186s 186s 186s Target id: simple_data_axis 186s Set sub_subject to diffrn_scan 186s Set sub_subject to full_frame 186s Set sub_subject to diffrn_scan_simple 186s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 186s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_scan_array_data.scan_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 186s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 186s 186s frame_key = StarList([scan_id,one_frame_id]) 186s 186s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 186s 186s maxprec = 0 186s 186s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list.array_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 186s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 186s precedence = ciffile["_array_structure_list.precedence"][__pi2] 186s 186s maxprec = max( StarList([maxprec,precedence])) 186s 186s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s for __pi3 in __loop_range3: 186s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 186s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 186s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 186s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 186s 186s 186s 186s 186s 186s 186s 186s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 186s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 186s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 186s 186s 186s 188s . 188s Target id: _full_frame.id 188s Target id: _axis.vector[2] 188s Target id: _diffrn_scan_simple_frames.id 188s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 188s Target id: _axis.offset_convention2 188s All recursive calls will set allow_defaults to False 188s Recursion watch: call stack: ['_diffrn_detector.id'] 188s Aliases for _diffrn_detector.id: [] 188s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 188s Source dataname set: {'id'} 188s Target dataname set: {'number_of_elements', 'layer_thickness', 'description', 'gain_setting', 'id', 'number_of_axes', 'make', 'diffrn_id'} 188s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 188s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 188s Adding _diffrn_detector.id, found pre-existing names: [] 188s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 188s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 188s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 188s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 188s Turning [1] into string 188s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 188s Fixing item order for [] 188s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 188s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 188s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 188s Turning [1] into string 188s q,r = ['ADSCQ210-SN457'] , [1] 188s CIF_CORE3.0.06 is a DDLm dictionary 188s Import mode All applied to following frames 189s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 189s TEMPL_ATTR1.4.08 is a DDLm dictionary 189s Import mode All applied to following frames 189s [] 189s Loopable cats:[] 189s Expansion list:{} 189s Expansion cat/obj values: {} 189s Keys for categories{} 189s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 189s COM_VAL1.4.05 is a DDLm dictionary 189s Import mode All applied to following frames 189s [] 189s Loopable cats:[] 189s Expansion list:{} 189s Expansion cat/obj values: {} 189s Keys for categories{} 189s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 189s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 189s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 189s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 189s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 189s Doing full dictionary initialisation 189s Target id: _refln.f_meas 189s Target id: _space_group_symop.rt 189s Target id: _model_site.adp_matrix_beta 189s Found explicit loop category alias: m for model_site 189s Set sub_subject to atom_site 189s Set sub_subject to space_group_symop 189s Target id: geom_bond 189s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 189s dmin = ciffile['_geom.bond_distance_min'] 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for i in __loop_range1: 189s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for j in __loop_range2: 189s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 189s continue 189s 189s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 189s 189s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 189s continue 189s 189s 189s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 189s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 189s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 189s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 189s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 189s 189s 189s 189s 189s 189s 189s Target id: _refln.f_calc 189s Target id: _refln.f_squared_calc 189s Target id: _refln.f_squared_meas_su 189s Target id: _diffrn_orient_matrix.ubij 189s Found explicit loop category alias: o for diffrn_orient_matrix 189s Target id: _atom_sites_cartn_transform.mat_23 189s Target id: _diffrn_orient_refln.hkl 189s Found explicit loop category alias: a for diffrn_orient_refln 189s Target id: _geom_hbond.distance_dh 189s Found explicit loop category alias: g for geom_hbond 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _cell.convert_uij_to_betaij 189s Found explicit loop category alias: c for cell 189s Target id: _atom_sites_fract_transform.vector 189s Found explicit loop category alias: t for atom_sites_fract_transform 189s Target id: _model_site.adp_eigen_system 189s Target id: _atom_site.tensor_beta 189s Found explicit loop category alias: a for atom_site 189s Target id: _display_colour.rgb 189s Found explicit loop category alias: c for display_colour 189s Target id: _atom_type.radius_contact 189s Target id: _refln.hkl 189s Found explicit loop category alias: r for refln 189s Target id: _atom_site.fract_xyz 189s Found explicit loop category alias: a for atom_site 189s Target id: _diffrn_refln.hkl 189s Found explicit loop category alias: a for diffrn_refln 189s Target id: _refine_ls.r_factor_all 189s Target id: _exptl_crystal_face.hkl 189s Found explicit loop category alias: f for exptl_crystal_face 189s Target id: _atom_sites_cartn_transform.mat_21 189s Target id: _cell.vector_a 189s Target id: _space_group_symop.id 189s Target id: _cell.reciprocal_angle_gamma 189s Found explicit loop category alias: c for cell 189s Target id: _refln.f_squared_meas 189s Target id: _refine_ls.f_calc_precision 189s Target id: _atom_site_aniso.matrix_b 189s Found explicit loop category alias: a for atom_site_aniso 189s Target id: _atom_sites_cartn_transform.mat_33 189s Target id: _refln.f_meas_su 189s Target id: _model_site.type_symbol 189s Target id: _geom_angle.value 189s Found explicit loop category alias: a for geom_angle 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _diffrn_reflns.limit_max 189s Found explicit loop category alias: t for diffrn_reflns 189s Target id: _cell.vector_b 189s Target id: _atom_sites_cartn_transform.mat_32 189s Target id: _cell.vector_c 189s Target id: _reflns.limit_max 189s Found explicit loop category alias: t for reflns 189s Target id: _atom_sites_cartn_transform.matrix 189s Target id: _diffrn_standard_refln.hkl 189s Found explicit loop category alias: d for diffrn_standard_refln 189s Target id: _atom_sites_cartn_transform.mat_12 189s Target id: _atom_type_scat.hi_ang_fox_coeffs 189s Found explicit loop category alias: t for atom_type_scat 189s Target id: _refln.a_calc 189s Target id: _model_site.fract_xyz 189s Found explicit loop category alias: m for model_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _exptl_crystal.density_diffrn 189s Target id: _cell.reciprocal_vector_b 189s Found explicit loop category alias: c for cell 189s Target id: _refln.a_meas 189s Target id: _cell.reciprocal_length_c 189s Target id: _space_group_symop.r 189s Target id: _diffrn_reflns_transf_matrix.tij 189s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 189s Target id: _atom_site_aniso.type_symbol 189s Target id: _space_group.multiplicity 189s Target id: _model_site.radius_bond 189s Found explicit loop category alias: m for model_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_type 189s Target id: _cell.reciprocal_vector_a 189s Found explicit loop category alias: c for cell 189s Target id: _space_group.crystal_system 189s Target id: _cell.metric_tensor 189s Found explicit loop category alias: c for cell 189s Target id: _geom_hbond.distance_ha 189s Found explicit loop category alias: g for geom_hbond 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _model_site.cartn_xyz 189s Found explicit loop category alias: m for model_site 189s Target id: _space_group_symop.t 189s Target id: _atom_type.key 189s Target id: _cell.volume 189s Found explicit loop category alias: c for cell 189s Target id: _cell.reciprocal_vector_c 189s Found explicit loop category alias: c for cell 189s Target id: _atom_type_scat.dispersion_imag 189s Found explicit loop category alias: q for atom_type_scat 189s Target id: _geom_hbond.distance_da 189s Found explicit loop category alias: g for geom_hbond 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _refln.f_complex 189s Found explicit loop category alias: r for refln 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_type_scat 189s Target id: _atom_type_scat.dispersion_real 189s Found explicit loop category alias: q for atom_type_scat 189s Target id: _refine_diff.density_max 189s Target id: _atom_sites_cartn_transform.mat_13 189s Target id: _atom_site.type_symbol 189s Target id: _cell.reciprocal_orthogonal_matrix 189s Target id: _atom_sites_fract_transform.matrix 189s Found explicit loop category alias: a for atom_sites_fract_transform 189s Target id: geom_angle 189s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 189s dmin = ciffile['_geom.bond_distance_min'] 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for i in __loop_range1: 189s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for j in __loop_range2: 189s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 189s continue 189s 189s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 189s 189s d1 = numpy.linalg.norm( v1) 189s 189s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 189s continue 189s 189s 189s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 189s 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range3 = range(len(ciffile[__pycitems[0]])) 189s __loop_range3 = [a for a in __loop_range3 if a > j] 189s for k in __loop_range3: 189s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 189s continue 189s 189s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 189s 189s d2 = numpy.linalg.norm( v2) 189s 189s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 189s continue 189s 189s 189s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 189s 189s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 189s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 189s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 189s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 189s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 189s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 189s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 189s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 189s 189s 189s 189s 189s 189s 189s 189s 189s Target id: _refine_diff.density_rms 189s Target id: _cell.atomic_mass 189s Target id: _reflns_shell.d_res_limits 189s Found explicit loop category alias: s for reflns_shell 189s Target id: atom_type 189s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 189s typelist = list() 189s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_atom_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 189s if type not in typelist: 189s typelist = drel_runtime.aug_append(typelist,type) 189s 189s 189s 189s for type in copy(typelist): 189s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 189s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 189s 189s 189s 189s Target id: _refln.intensity_calc 189s Target id: _refine_diff.density_min 189s Target id: _atom_site.site_symmetry_multiplicity 189s Found explicit loop category alias: a for atom_site 189s Target id: _exptl_crystal.colour 189s Target id: _cell_measurement_refln.hkl 189s Found explicit loop category alias: c for cell_measurement_refln 189s Target id: model_site 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_type 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_type 189s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 189s atomlist = list() 189s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_atom_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 189s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 189s 189s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 189s 189s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 189s 189s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 189s 189s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 189s 189s 189s molelist = list() 189s dmin = ciffile['_geom.bond_distance_min'] 189s m = 0 189s n = 0 189s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 189s if m1!=0: 189s continue 189s 189s m = drel_runtime.aug_add(m,1) 189s 189s n = drel_runtime.aug_add(n,1) 189s 189s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 189s 189s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 189s 189s while True: 189s connect = "no" 189s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 189s if m2!=m: 189s continue 189s 189s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 189s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 189s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_space_group_symop.id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for ns in __loop_range2: 189s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 189s bxyz,tran = Closest( axyz,a2,ciffile) 189s 189s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 189s 189s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 189s 189s if d>dmin and d %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range1 = range(len(ciffile[__pycitems[0]])) 189s for __pi1 in __loop_range1: 189s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 189s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 189s 189s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_model_site.label'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range2 = range(len(ciffile[__pycitems[0]])) 189s for __pi2 in __loop_range2: 189s if ciffile["_model_site.symop"][__pi2]!='1_555': 189s continue 189s 189s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 189s 189s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 189s 189s label = ciffile["_model_site.label"][__pi2] 189s 189s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 189s print('names in cat = %s' % repr(__pyallitems)) 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('names in cat -> %s' % repr(__pycitems)) 189s if len(__pycitems)==0: 189s __pydummy = ciffile['_space_group_symop.id'] 189s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 189s print('After category creation, names in cat ->' + repr(__pycitems)) 189s 189s __loop_range3 = range(len(ciffile[__pycitems[0]])) 189s for ns in __loop_range3: 189s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 189s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 189s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 189s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 189s tran = list( StarList([i,j,k])) 189s bxyz = drel_runtime.drel_add(axyz,tran) 189s 189s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 189s 189s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 189s 189s if dradc: 189s continue 189s 189s 189s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 189s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 189s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 189s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 189s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 189s 189s 189s 189s 189s 189s 189s 189s 189s 189s 189s 189s 189s Target id: _cell.reciprocal_length_b 189s Target id: _refln.sin_theta_over_lambda 189s Found explicit loop category alias: r for refln 189s Target id: _refln.phase_calc 189s Target id: _atom_sites_cartn_transform.vector 189s Target id: _reflns.limit_min 189s Found explicit loop category alias: t for reflns 189s Target id: _cell.reciprocal_angle_alpha 189s Found explicit loop category alias: c for cell 189s Target id: _space_group_symop.seitz_matrix 189s Target id: _geom_contact.distance 189s Found explicit loop category alias: c for geom_contact 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _cell.reciprocal_metric_tensor 189s Found explicit loop category alias: c for cell 189s Target id: geom_torsion 189s Syntax error at position 1410, line 133840 token =, value = 189s Surrounding text: .atom_site_label_1 = m1.label 189s .atom_site_label_2 *= m2.label 189s .atom_site_label_3 = m3.label 189s 189s Syntax error in method for geom_torsion; leaving as is 189s ("", 'SyntaxError()') 189s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 189s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 189s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 189s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 189s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 189s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 189s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 189s tok = call_errorfunc(self.errorfunc, errtoken, self) 189s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 189s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 189s r = errorfunc(token) 189s ^^^^^^^^^^^^^^^^ 189s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 189s raise SyntaxError 189s None 189s Target id: _exptl_crystal.f_000 189s Target id: _geom_hbond.angle_dha 189s Found explicit loop category alias: a for geom_hbond 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _diffrn_reflns.limit_min 189s Found explicit loop category alias: t for diffrn_reflns 189s Target id: _cell.orthogonal_matrix 189s Found explicit loop category alias: c for cell 189s Target id: _atom_sites_cartn_transform.mat_11 189s Target id: _atom_sites_cartn_transform.mat_22 189s Target id: _atom_type.number_in_cell 189s Found explicit loop category alias: t for atom_type 189s Target id: _cell.reciprocal_length_a 189s Target id: _atom_sites_cartn_transform.mat_31 189s Target id: _atom_site.cartn_xyz 189s Found explicit loop category alias: a for atom_site 189s Target id: _atom_type_scat.dispersion 189s Found explicit loop category alias: s for atom_type_scat 189s Target id: _refln.b_meas 189s Target id: _cell.convert_uiso_to_uij 189s Found explicit loop category alias: c for cell 189s Target id: _geom_bond.distance 189s Found explicit loop category alias: b for geom_bond 189s Found category used as item tag: subscribing 189s Set sub_subject to atom_site 189s Target id: _cell.reciprocal_angle_beta 189s Found explicit loop category alias: c for cell 189s Target id: _atom_site_aniso.matrix_u 189s Found explicit loop category alias: a for atom_site_aniso 189s Target id: _refln.form_factor_table 189s Found explicit loop category alias: r for refln 189s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 189s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 189s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 189s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 189s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 189s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 189s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 189s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 189s def AtomType (s,ciffile): 189s m = len( s) 189s n = 1 189s 189s if m>1 and s[1] not in '0123456789': 189s n = 2 189s 189s 189s if m>2 and s[2] in '+-': 189s n = 3 189s 189s 189s if m>3 and s[3] in '+-': 189s n = 4 189s 189s 189s AtomType = s[0:n] 189s 189s 189s return AtomType 189s 189s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 189s def Closest (v,w,ciffile): 189s d = numpy.subtract(v,w) 189s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 189s 189s Closest = list( [drel_runtime.drel_add(v,t),t]) 189s 189s 189s return Closest 189s 189s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 189s def SeitzFromJones (j,ciffile): 189s joneschrs = "123456xyz/,+- " 189s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 189s 189s axis = 0 189s 189s sign = 1 189s 189s inum = 0 189s 189s for i in range(0,numpy.subtract(len( j),1)+1,1): 189s c = j[i] 189s if c not in joneschrs: 189s print( 'illegal char in symmetry xyz') 189s 189s 189s if c==' ': 189s continue 189s 189s 189s if c==',': 189s axis = drel_runtime.aug_add(axis,1) 189s inum = 0 189s 189s sign = 1 189s 189s 189s elif c=='+': 189s sign = drel_runtime.drel_dot(+1,1) 189s 189s elif c=='-': 189s sign = drel_runtime.drel_dot(-1,1) 189s 189s elif c=='x': 189s s[axis,0] = sign 189s 189s elif c=='y': 189s s[axis,1] = sign 189s 189s elif c=='z': 189s s[axis,2] = sign 189s 189s else: 189s if inum==0: 189s m = int( c) 189s 189s if inum==1 and c!='/': 189s print( 'illegal num in symmetry xyz') 189s 189s 189s if inum==2: 189s n = int( c) 189s if n==5: 189s print( 'illegal translation in symmetry xyz') 189s 189s 189s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 189s 189s sign = 1 189s 189s 189s 189s inum = drel_runtime.aug_add(inum,1) 189s 189s 189s 189s 189s 189s SeitzFromJones = s 189s 189s 189s return SeitzFromJones 190s 190s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 190s def Symop (n,t,ciffile): 190s d = drel_runtime.drel_add(t,5) 190s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 190s 190s 190s return Symop 190s 190s Set sub_subject to space_group_symop 190s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 190s def SymEquiv (c,x,ciffile): 190s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 190s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 190s 190s 190s return SymEquiv 190s 190s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 190s def SymLat (s,ciffile): 190s if s[0]==' ': 190s v = StarList([5,5,5]) 190s 190s else: 190s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 190s 190s SymLat = numpy.subtract(v,5) 190s 190s 190s return SymLat 190s 190s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 190s def SymKey (s,ciffile): 190s if s=='.': 190s n = 1 190s 190s else: 190s n = int( s[0]) 190s 190s SymKey = n 190s 190s 190s return SymKey 190s 190s demo_dic0.1.1 is a DDLm dictionary 190s Import mode All applied to following frames 190s [] 190s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 190s Expansion list:{} 190s Expansion cat/obj values: {} 190s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 190s Doing full dictionary initialisation 190s Target id: _axis.vector 190s Target id: _simple_array_axis.vector_convention2 190s Found explicit loop category alias: saa for simple_array_axis 190s Target id: scan_array_data 190s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 190s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 190s 190s 190s 190s Target id: _axis.vector[1] 190s Target id: _axis.vector_convention2 190s Target id: _diffrn_scan_simple.axis_id 190s Found explicit loop category alias: dss for diffrn_scan_simple 190s Target id: _diffrn_scan.number_of_scanned_axes 190s Found explicit loop category alias: ds for diffrn_scan 190s Target id: _diffrn_scan.number_of_detectors 190s Target id: _diffrn_data_frame.key 190s Found explicit loop category alias: ddf for diffrn_data_frame 190s Target id: _full_frame.scan_id 190s Target id: _axis.vector[3] 190s Target id: simple_array_axis 190s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 190s seen_sets = list() 190s seen_axes = list() 190s coupled_sets = list() 190s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 190s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 190s 190s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 190s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 190s 190s else: 190s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 190s 190s 190s 190s coupled_axes = list() 190s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 190s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 190s 190s 190s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_axis.id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 190s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 190s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 190s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 190s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 190s 190s 190s 190s 190s Target id: _diffrn_scan.frame_id_start 190s Found explicit loop category alias: ds for diffrn_scan 190s Target id: diffrn_scan_frame 190s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 190s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 190s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 190s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 190s 190s 190s 190s Target id: _diffrn_detector.number_of_elements 190s Found explicit loop category alias: dd for diffrn_detector 190s Target id: _full_frame.frame_id 190s Target id: _array_structure_list.id 190s Target id: _axis.offset 190s Target id: _simple_array_axis.offset_convention2 190s Found explicit loop category alias: saa for simple_array_axis 190s Target id: _diffrn_scan_axis.key 190s Target id: _diffrn_detector_element.key 190s Target id: _diffrn_data_frame.detector_element_key 190s Target id: diffrn_scan_simple_frames 190s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 190s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_scan_array_data.scan_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 190s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 190s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 190s 190s 190s 190s 190s Target id: _scan_array_data.array_data 190s Found explicit loop category alias: sad for scan_array_data 190s Set sub_subject to diffrn_scan 190s Set sub_subject to diffrn_scan_frame 190s Set sub_subject to full_frame 190s Set sub_subject to array_data 190s Target id: _array_structure_list_axis.id 190s Target id: _axis.key 190s Target id: _diffrn_detector_monolithic_element.key 190s Target id: _diffrn_scan_frame.key 190s Target id: array_data 190s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 190s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 190s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 190s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 190s 190s 190s 190s 190s Target id: simple_data_axis 190s Set sub_subject to diffrn_scan 190s Set sub_subject to full_frame 190s Set sub_subject to diffrn_scan_simple 190s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 190s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_scan_array_data.scan_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 190s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 190s 190s frame_key = StarList([scan_id,one_frame_id]) 190s 190s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 190s 190s maxprec = 0 190s 190s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_array_structure_list.array_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 190s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 190s precedence = ciffile["_array_structure_list.precedence"][__pi2] 190s 190s maxprec = max( StarList([maxprec,precedence])) 190s 190s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range3 = range(len(ciffile[__pycitems[0]])) 190s for __pi3 in __loop_range3: 190s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 190s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 190s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 190s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 190s 190s 190s 190s 190s 190s 190s 190s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 190s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 190s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 190s 190s 190s 190s 190s Target id: _full_frame.id 190s Target id: _axis.vector[2] 190s Target id: _diffrn_scan_simple_frames.id 190s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 190s Target id: _axis.offset_convention2 190s All recursive calls will set allow_defaults to False 190s Recursion watch: call stack: ['_axis.key'] 190s Aliases for _axis.key: [] 190s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 190s Source dataname set: {'offset', 'type', 'id', 'vector'} 190s Target dataname set: {'key', 'vector_1', 'offset_3', 'offset_2', 'offset_convention2', 'offset', 'rotation', 'system', 'type', 'depends_on', 'rotation_axis', 'vector_3', 'equipment_component', 'vector_2', 'vector', 'id', 'vector_convention2', 'equipment', 'offset_1'} 190s Projecting through following datanames from goniometer_axis to axis{'offset', 'type', 'vector'} 190s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 190s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 190s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 190s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 190s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 190s Source dataname set: {'vector', 'vector_convention2', 'id', 'offset', 'type'} 190s Target dataname set: {'key', 'vector_1', 'offset_3', 'offset_2', 'offset_convention2', 'offset', 'rotation', 'system', 'type', 'depends_on', 'rotation_axis', 'vector_3', 'equipment_component', 'vector_2', 'vector', 'id', 'vector_convention2', 'equipment', 'offset_1'} 190s Projecting through following datanames from detector_axis to axis{'vector', 'vector_convention2', 'offset', 'type'} 190s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 190s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 190s Aliases for _detector_axis.vector_convention2: [] 190s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 190s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 190s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 190s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 190s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 190s Reverse filter: Updating _axis.type: was ['rotation'] 190s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 190s Adding _axis.key, found pre-existing names: [] 190s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 190s Adding _axis.offset, found pre-existing names: ['_axis.key'] 190s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 190s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 190s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset']} 190s Adding _axis.type, found pre-existing names: ['_axis.offset', '_axis.key'] 190s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 190s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 190s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type']} 190s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.offset', '_axis.key'] 190s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 190s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 190s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector']} 190s Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.offset', '_axis.key'] 190s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 190s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 192s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector', '_axis.equipment']}. 192s Fixing item order for ['_axis.key'] 192s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 192s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 192s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 192s CIF_CORE3.0.06 is a DDLm dictionary 192s Import mode All applied to following frames 192s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 192s TEMPL_ATTR1.4.08 is a DDLm dictionary 192s Import mode All applied to following frames 192s [] 192s Loopable cats:[] 192s Expansion list:{} 192s Expansion cat/obj values: {} 192s Keys for categories{} 192s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 192s COM_VAL1.4.05 is a DDLm dictionary 192s Import mode All applied to following frames 192s [] 192s Loopable cats:[] 192s Expansion list:{} 192s Expansion cat/obj values: {} 192s Keys for categories{} 192s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 192s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 192s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 192s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 192s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 192s Doing full dictionary initialisation 192s Target id: _refln.f_meas 192s Target id: _space_group_symop.rt 192s Target id: _model_site.adp_matrix_beta 192s Found explicit loop category alias: m for model_site 192s Set sub_subject to atom_site 192s Set sub_subject to space_group_symop 192s Target id: geom_bond 192s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 192s dmin = ciffile['_geom.bond_distance_min'] 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range1 = range(len(ciffile[__pycitems[0]])) 192s for i in __loop_range1: 192s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range2 = range(len(ciffile[__pycitems[0]])) 192s for j in __loop_range2: 192s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 192s continue 192s 192s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 192s 192s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 192s continue 192s 192s 192s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 192s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 192s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 192s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 192s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 192s 192s 192s 192s 192s 192s 192s Target id: _refln.f_calc 192s Target id: _refln.f_squared_calc 192s Target id: _refln.f_squared_meas_su 192s Target id: _diffrn_orient_matrix.ubij 192s Found explicit loop category alias: o for diffrn_orient_matrix 192s Target id: _atom_sites_cartn_transform.mat_23 192s Target id: _diffrn_orient_refln.hkl 192s Found explicit loop category alias: a for diffrn_orient_refln 192s Target id: _geom_hbond.distance_dh 192s Found explicit loop category alias: g for geom_hbond 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _cell.convert_uij_to_betaij 192s Found explicit loop category alias: c for cell 192s Target id: _atom_sites_fract_transform.vector 192s Found explicit loop category alias: t for atom_sites_fract_transform 192s Target id: _model_site.adp_eigen_system 192s Target id: _atom_site.tensor_beta 192s Found explicit loop category alias: a for atom_site 192s Target id: _display_colour.rgb 192s Found explicit loop category alias: c for display_colour 192s Target id: _atom_type.radius_contact 192s Target id: _refln.hkl 192s Found explicit loop category alias: r for refln 192s Target id: _atom_site.fract_xyz 192s Found explicit loop category alias: a for atom_site 192s Target id: _diffrn_refln.hkl 192s Found explicit loop category alias: a for diffrn_refln 192s Target id: _refine_ls.r_factor_all 192s Target id: _exptl_crystal_face.hkl 192s Found explicit loop category alias: f for exptl_crystal_face 192s Target id: _atom_sites_cartn_transform.mat_21 192s Target id: _cell.vector_a 192s Target id: _space_group_symop.id 192s Target id: _cell.reciprocal_angle_gamma 192s Found explicit loop category alias: c for cell 192s Target id: _refln.f_squared_meas 192s Target id: _refine_ls.f_calc_precision 192s Target id: _atom_site_aniso.matrix_b 192s Found explicit loop category alias: a for atom_site_aniso 192s Target id: _atom_sites_cartn_transform.mat_33 192s Target id: _refln.f_meas_su 192s Target id: _model_site.type_symbol 192s Target id: _geom_angle.value 192s Found explicit loop category alias: a for geom_angle 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _diffrn_reflns.limit_max 192s Found explicit loop category alias: t for diffrn_reflns 192s Target id: _cell.vector_b 192s Target id: _atom_sites_cartn_transform.mat_32 192s Target id: _cell.vector_c 192s Target id: _reflns.limit_max 192s Found explicit loop category alias: t for reflns 192s Target id: _atom_sites_cartn_transform.matrix 192s Target id: _diffrn_standard_refln.hkl 192s Found explicit loop category alias: d for diffrn_standard_refln 192s Target id: _atom_sites_cartn_transform.mat_12 192s Target id: _atom_type_scat.hi_ang_fox_coeffs 192s Found explicit loop category alias: t for atom_type_scat 192s Target id: _refln.a_calc 192s Target id: _model_site.fract_xyz 192s Found explicit loop category alias: m for model_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _exptl_crystal.density_diffrn 192s Target id: _cell.reciprocal_vector_b 192s Found explicit loop category alias: c for cell 192s Target id: _refln.a_meas 192s Target id: _cell.reciprocal_length_c 192s Target id: _space_group_symop.r 192s Target id: _diffrn_reflns_transf_matrix.tij 192s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 192s Target id: _atom_site_aniso.type_symbol 192s Target id: _space_group.multiplicity 192s Target id: _model_site.radius_bond 192s Found explicit loop category alias: m for model_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_type 192s Target id: _cell.reciprocal_vector_a 192s Found explicit loop category alias: c for cell 192s Target id: _space_group.crystal_system 192s Target id: _cell.metric_tensor 192s Found explicit loop category alias: c for cell 192s Target id: _geom_hbond.distance_ha 192s Found explicit loop category alias: g for geom_hbond 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _model_site.cartn_xyz 192s Found explicit loop category alias: m for model_site 192s Target id: _space_group_symop.t 192s Target id: _atom_type.key 192s Target id: _cell.volume 192s Found explicit loop category alias: c for cell 192s Target id: _cell.reciprocal_vector_c 192s Found explicit loop category alias: c for cell 192s Target id: _atom_type_scat.dispersion_imag 192s Found explicit loop category alias: q for atom_type_scat 192s Target id: _geom_hbond.distance_da 192s Found explicit loop category alias: g for geom_hbond 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _refln.f_complex 192s Found explicit loop category alias: r for refln 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_type_scat 192s Target id: _atom_type_scat.dispersion_real 192s Found explicit loop category alias: q for atom_type_scat 192s Target id: _refine_diff.density_max 192s Target id: _atom_sites_cartn_transform.mat_13 192s Target id: _atom_site.type_symbol 192s Target id: _cell.reciprocal_orthogonal_matrix 192s Target id: _atom_sites_fract_transform.matrix 192s Found explicit loop category alias: a for atom_sites_fract_transform 192s Target id: geom_angle 192s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 192s dmin = ciffile['_geom.bond_distance_min'] 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range1 = range(len(ciffile[__pycitems[0]])) 192s for i in __loop_range1: 192s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range2 = range(len(ciffile[__pycitems[0]])) 192s for j in __loop_range2: 192s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 192s continue 192s 192s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 192s 192s d1 = numpy.linalg.norm( v1) 192s 192s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 192s continue 192s 192s 192s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 192s 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range3 = range(len(ciffile[__pycitems[0]])) 192s __loop_range3 = [a for a in __loop_range3 if a > j] 192s for k in __loop_range3: 192s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 192s continue 192s 192s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 192s 192s d2 = numpy.linalg.norm( v2) 192s 192s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 192s continue 192s 192s 192s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 192s 192s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 192s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 192s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 192s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 192s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 192s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 192s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 192s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 192s 192s 192s 192s 192s 192s 192s 192s 192s Target id: _refine_diff.density_rms 192s Target id: _cell.atomic_mass 192s Target id: _reflns_shell.d_res_limits 192s Found explicit loop category alias: s for reflns_shell 192s Target id: atom_type 192s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 192s typelist = list() 192s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_atom_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range1 = range(len(ciffile[__pycitems[0]])) 192s for __pi1 in __loop_range1: 192s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 192s if type not in typelist: 192s typelist = drel_runtime.aug_append(typelist,type) 192s 192s 192s 192s for type in copy(typelist): 192s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 192s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 192s 192s 192s 192s Target id: _refln.intensity_calc 192s Target id: _refine_diff.density_min 192s Target id: _atom_site.site_symmetry_multiplicity 192s Found explicit loop category alias: a for atom_site 192s Target id: _exptl_crystal.colour 192s Target id: _cell_measurement_refln.hkl 192s Found explicit loop category alias: c for cell_measurement_refln 192s Target id: model_site 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_type 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_type 192s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 192s atomlist = list() 192s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_atom_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range1 = range(len(ciffile[__pycitems[0]])) 192s for __pi1 in __loop_range1: 192s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 192s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 192s 192s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 192s 192s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 192s 192s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 192s 192s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 192s 192s 192s molelist = list() 192s dmin = ciffile['_geom.bond_distance_min'] 192s m = 0 192s n = 0 192s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 192s if m1!=0: 192s continue 192s 192s m = drel_runtime.aug_add(m,1) 192s 192s n = drel_runtime.aug_add(n,1) 192s 192s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 192s 192s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 192s 192s while True: 192s connect = "no" 192s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 192s if m2!=m: 192s continue 192s 192s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 192s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 192s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_space_group_symop.id'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range2 = range(len(ciffile[__pycitems[0]])) 192s for ns in __loop_range2: 192s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 192s bxyz,tran = Closest( axyz,a2,ciffile) 192s 192s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 192s 192s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 192s 192s if d>dmin and d %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range1 = range(len(ciffile[__pycitems[0]])) 192s for __pi1 in __loop_range1: 192s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 192s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 192s 192s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_model_site.label'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range2 = range(len(ciffile[__pycitems[0]])) 192s for __pi2 in __loop_range2: 192s if ciffile["_model_site.symop"][__pi2]!='1_555': 192s continue 192s 192s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 192s 192s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 192s 192s label = ciffile["_model_site.label"][__pi2] 192s 192s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 192s print('names in cat = %s' % repr(__pyallitems)) 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('names in cat -> %s' % repr(__pycitems)) 192s if len(__pycitems)==0: 192s __pydummy = ciffile['_space_group_symop.id'] 192s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 192s print('After category creation, names in cat ->' + repr(__pycitems)) 192s 192s __loop_range3 = range(len(ciffile[__pycitems[0]])) 192s for ns in __loop_range3: 192s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 192s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 192s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 192s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 192s tran = list( StarList([i,j,k])) 192s bxyz = drel_runtime.drel_add(axyz,tran) 192s 192s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 192s 192s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 192s 192s if dradc: 192s continue 192s 192s 192s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 192s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 192s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 192s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 192s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 192s 192s 192s 192s 192s 192s 192s 192s 192s 192s 192s 192s 192s Target id: _cell.reciprocal_length_b 192s Target id: _refln.sin_theta_over_lambda 192s Found explicit loop category alias: r for refln 192s Target id: _refln.phase_calc 192s Target id: _atom_sites_cartn_transform.vector 192s Target id: _reflns.limit_min 192s Found explicit loop category alias: t for reflns 192s Target id: _cell.reciprocal_angle_alpha 192s Found explicit loop category alias: c for cell 192s Target id: _space_group_symop.seitz_matrix 192s Target id: _geom_contact.distance 192s Found explicit loop category alias: c for geom_contact 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _cell.reciprocal_metric_tensor 192s Found explicit loop category alias: c for cell 192s Target id: geom_torsion 192s Syntax error at position 1410, line 140561 token =, value = 192s Surrounding text: .atom_site_label_1 = m1.label 192s .atom_site_label_2 *= m2.label 192s .atom_site_label_3 = m3.label 192s 192s Syntax error in method for geom_torsion; leaving as is 192s ("", 'SyntaxError()') 192s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 192s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 192s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 192s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 192s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 192s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 192s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 192s tok = call_errorfunc(self.errorfunc, errtoken, self) 192s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 192s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 192s r = errorfunc(token) 192s ^^^^^^^^^^^^^^^^ 192s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 192s raise SyntaxError 192s None 192s Target id: _exptl_crystal.f_000 192s Target id: _geom_hbond.angle_dha 192s Found explicit loop category alias: a for geom_hbond 192s Found category used as item tag: subscribing 192s Set sub_subject to atom_site 192s Target id: _diffrn_reflns.limit_min 192s Found explicit loop category alias: t for diffrn_reflns 192s Target id: _cell.orthogonal_matrix 192s Found explicit loop category alias: c for cell 192s Target id: _atom_sites_cartn_transform.mat_11 192s Target id: _atom_sites_cartn_transform.mat_22 192s Target id: _atom_type.number_in_cell 192s Found explicit loop category alias: t for atom_type 192s Target id: _cell.reciprocal_length_a 192s Target id: _atom_sites_cartn_transform.mat_31 192s Target id: _atom_site.cartn_xyz 192s Found explicit loop category alias: a for atom_site 192s Target id: _atom_type_scat.dispersion 192s Found explicit loop category alias: s for atom_type_scat 192s Target id: _refln.b_meas 192s Target id: _cell.convert_uiso_to_uij 192s Found explicit loop category alias: c for cell 192s Target id: _geom_bond.distance 193s Found explicit loop category alias: b for geom_bond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _cell.reciprocal_angle_beta 193s Found explicit loop category alias: c for cell 193s Target id: _atom_site_aniso.matrix_u 193s Found explicit loop category alias: a for atom_site_aniso 193s Target id: _refln.form_factor_table 193s Found explicit loop category alias: r for refln 193s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 193s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 193s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 193s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 193s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 193s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 193s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 193s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 193s def AtomType (s,ciffile): 193s m = len( s) 193s n = 1 193s 193s if m>1 and s[1] not in '0123456789': 193s n = 2 193s 193s 193s if m>2 and s[2] in '+-': 193s n = 3 193s 193s 193s if m>3 and s[3] in '+-': 193s n = 4 193s 193s 193s AtomType = s[0:n] 193s 193s 193s return AtomType 193s 193s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 193s def Closest (v,w,ciffile): 193s d = numpy.subtract(v,w) 193s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 193s 193s Closest = list( [drel_runtime.drel_add(v,t),t]) 193s 193s 193s return Closest 193s 193s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 193s def SeitzFromJones (j,ciffile): 193s joneschrs = "123456xyz/,+- " 193s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 193s 193s axis = 0 193s 193s sign = 1 193s 193s inum = 0 193s 193s for i in range(0,numpy.subtract(len( j),1)+1,1): 193s c = j[i] 193s if c not in joneschrs: 193s print( 'illegal char in symmetry xyz') 193s 193s 193s if c==' ': 193s continue 193s 193s 193s if c==',': 193s axis = drel_runtime.aug_add(axis,1) 193s inum = 0 193s 193s sign = 1 193s 193s 193s elif c=='+': 193s sign = drel_runtime.drel_dot(+1,1) 193s 193s elif c=='-': 193s sign = drel_runtime.drel_dot(-1,1) 193s 193s elif c=='x': 193s s[axis,0] = sign 193s 193s elif c=='y': 193s s[axis,1] = sign 193s 193s elif c=='z': 193s s[axis,2] = sign 193s 193s else: 193s if inum==0: 193s m = int( c) 193s 193s if inum==1 and c!='/': 193s print( 'illegal num in symmetry xyz') 193s 193s 193s if inum==2: 193s n = int( c) 193s if n==5: 193s print( 'illegal translation in symmetry xyz') 193s 193s 193s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 193s 193s sign = 1 193s 193s 193s 193s inum = drel_runtime.aug_add(inum,1) 193s 193s 193s 193s 193s 193s SeitzFromJones = s 193s 193s 193s return SeitzFromJones 193s 193s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 193s def Symop (n,t,ciffile): 193s d = drel_runtime.drel_add(t,5) 193s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 193s 193s 193s return Symop 193s 193s Set sub_subject to space_group_symop 193s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 193s def SymEquiv (c,x,ciffile): 193s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 193s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 193s 193s 193s return SymEquiv 193s 193s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 193s def SymLat (s,ciffile): 193s if s[0]==' ': 193s v = StarList([5,5,5]) 193s 193s else: 193s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 193s 193s SymLat = numpy.subtract(v,5) 193s 193s 193s return SymLat 193s 193s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 193s def SymKey (s,ciffile): 193s if s=='.': 193s n = 1 193s 193s else: 193s n = int( s[0]) 193s 193s SymKey = n 193s 193s 193s return SymKey 193s 193s demo_dic0.1.1 is a DDLm dictionary 193s Import mode All applied to following frames 193s [] 193s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 193s Doing full dictionary initialisation 193s Target id: _axis.vector 193s Target id: _simple_array_axis.vector_convention2 193s Found explicit loop category alias: saa for simple_array_axis 193s Target id: scan_array_data 193s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 193s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 193s 193s 193s 193s Target id: _axis.vector[1] 193s Target id: _axis.vector_convention2 193s Target id: _diffrn_scan_simple.axis_id 193s Found explicit loop category alias: dss for diffrn_scan_simple 193s Target id: _diffrn_scan.number_of_scanned_axes 193s Found explicit loop category alias: ds for diffrn_scan 193s Target id: _diffrn_scan.number_of_detectors 193s Target id: _diffrn_data_frame.key 193s Found explicit loop category alias: ddf for diffrn_data_frame 193s Target id: _full_frame.scan_id 193s Target id: _axis.vector[3] 193s Target id: simple_array_axis 193s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 193s seen_sets = list() 193s seen_axes = list() 193s coupled_sets = list() 193s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 193s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 193s 193s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 193s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 193s 193s else: 193s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 193s 193s 193s 193s coupled_axes = list() 193s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 193s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 193s 193s 193s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_axis.id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 193s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 193s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 193s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 193s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 193s 193s 193s 193s 193s Target id: _diffrn_scan.frame_id_start 193s Found explicit loop category alias: ds for diffrn_scan 193s Target id: diffrn_scan_frame 193s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 193s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 193s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 193s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 193s 193s 193s 193s Target id: _diffrn_detector.number_of_elements 193s Found explicit loop category alias: dd for diffrn_detector 193s Target id: _full_frame.frame_id 193s Target id: _array_structure_list.id 193s Target id: _axis.offset 193s Target id: _simple_array_axis.offset_convention2 193s Found explicit loop category alias: saa for simple_array_axis 193s Target id: _diffrn_scan_axis.key 193s Target id: _diffrn_detector_element.key 193s Target id: _diffrn_data_frame.detector_element_key 193s Target id: diffrn_scan_simple_frames 193s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 193s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_scan_array_data.scan_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 193s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 193s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 193s 193s 193s 193s 193s Target id: _scan_array_data.array_data 193s Found explicit loop category alias: sad for scan_array_data 193s Set sub_subject to diffrn_scan 193s Set sub_subject to diffrn_scan_frame 193s Set sub_subject to full_frame 193s Set sub_subject to array_data 193s Target id: _array_structure_list_axis.id 193s Target id: _axis.key 193s Target id: _diffrn_detector_monolithic_element.key 193s Target id: _diffrn_scan_frame.key 193s Target id: array_data 193s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 193s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 193s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 193s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 193s 193s 193s 193s 193s Target id: simple_data_axis 193s Set sub_subject to diffrn_scan 193s Set sub_subject to full_frame 193s Set sub_subject to diffrn_scan_simple 193s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 193s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_scan_array_data.scan_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 193s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 193s 193s frame_key = StarList([scan_id,one_frame_id]) 193s 193s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 193s 193s maxprec = 0 193s 193s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_array_structure_list.array_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 193s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 193s precedence = ciffile["_array_structure_list.precedence"][__pi2] 193s 193s maxprec = max( StarList([maxprec,precedence])) 193s 193s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range3 = range(len(ciffile[__pycitems[0]])) 193s for __pi3 in __loop_range3: 193s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 193s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 193s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 193s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 193s 193s 193s 193s 193s 193s 193s 193s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 193s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 193s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 193s 193s 193s 193s 193s Target id: _full_frame.id 193s Target id: _axis.vector[2] 193s Target id: _diffrn_scan_simple_frames.id 193s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 193s Target id: _axis.offset_convention2 193s All recursive calls will set allow_defaults to False 193s Recursion watch: call stack: ['_diffrn_data_frame.key'] 193s Aliases for _diffrn_data_frame.key: [] 193s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 193s Using _full_frame.id to populate _diffrn_data_frame.key 193s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s Source dataname set: {'array_id', 'detector_element_key', 'binary_id', 'id', 'frame_id', 'scan_id', 'detector_element_id'} 193s Target dataname set: {'details', 'key', 'array_id', 'center_fast', 'id', 'binary_id', 'detector_element_key', 'detector_id', 'center_slow', 'scan_id', 'detector_element_id', 'array_section_id', 'center_units'} 193s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 193s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 193s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 193s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 193s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 193s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 193s Adding _diffrn_data_frame.key, found pre-existing names: [] 193s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 193s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 193s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 193s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 193s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 193s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 193s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 195s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']}. 195s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 195s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 195s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 195s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 195s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 195s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 195s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 195s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 195s Fixing item order for ['_diffrn_data_frame.key'] 195s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 195s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 195s CIF_CORE3.0.06 is a DDLm dictionary 195s Import mode All applied to following frames 196s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 196s TEMPL_ATTR1.4.08 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 196s COM_VAL1.4.05 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 196s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 196s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 196s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 196s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 196s Doing full dictionary initialisation 196s Target id: _refln.f_meas 196s Target id: _space_group_symop.rt 196s Target id: _model_site.adp_matrix_beta 196s Found explicit loop category alias: m for model_site 196s Set sub_subject to atom_site 196s Set sub_subject to space_group_symop 196s Target id: geom_bond 196s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 196s dmin = ciffile['_geom.bond_distance_min'] 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for i in __loop_range1: 196s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for j in __loop_range2: 196s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 196s continue 196s 196s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 196s 196s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 196s continue 196s 196s 196s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 196s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 196s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 196s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 196s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 196s 196s 196s 196s 196s 196s 196s Target id: _refln.f_calc 196s Target id: _refln.f_squared_calc 196s Target id: _refln.f_squared_meas_su 196s Target id: _diffrn_orient_matrix.ubij 196s Found explicit loop category alias: o for diffrn_orient_matrix 196s Target id: _atom_sites_cartn_transform.mat_23 196s Target id: _diffrn_orient_refln.hkl 196s Found explicit loop category alias: a for diffrn_orient_refln 196s Target id: _geom_hbond.distance_dh 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _cell.convert_uij_to_betaij 196s Found explicit loop category alias: c for cell 196s Target id: _atom_sites_fract_transform.vector 196s Found explicit loop category alias: t for atom_sites_fract_transform 196s Target id: _model_site.adp_eigen_system 196s Target id: _atom_site.tensor_beta 196s Found explicit loop category alias: a for atom_site 196s Target id: _display_colour.rgb 196s Found explicit loop category alias: c for display_colour 196s Target id: _atom_type.radius_contact 196s Target id: _refln.hkl 196s Found explicit loop category alias: r for refln 196s Target id: _atom_site.fract_xyz 196s Found explicit loop category alias: a for atom_site 196s Target id: _diffrn_refln.hkl 196s Found explicit loop category alias: a for diffrn_refln 196s Target id: _refine_ls.r_factor_all 196s Target id: _exptl_crystal_face.hkl 196s Found explicit loop category alias: f for exptl_crystal_face 196s Target id: _atom_sites_cartn_transform.mat_21 196s Target id: _cell.vector_a 196s Target id: _space_group_symop.id 196s Target id: _cell.reciprocal_angle_gamma 196s Found explicit loop category alias: c for cell 196s Target id: _refln.f_squared_meas 196s Target id: _refine_ls.f_calc_precision 196s Target id: _atom_site_aniso.matrix_b 196s Found explicit loop category alias: a for atom_site_aniso 196s Target id: _atom_sites_cartn_transform.mat_33 196s Target id: _refln.f_meas_su 196s Target id: _model_site.type_symbol 196s Target id: _geom_angle.value 196s Found explicit loop category alias: a for geom_angle 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _diffrn_reflns.limit_max 196s Found explicit loop category alias: t for diffrn_reflns 196s Target id: _cell.vector_b 196s Target id: _atom_sites_cartn_transform.mat_32 196s Target id: _cell.vector_c 196s Target id: _reflns.limit_max 196s Found explicit loop category alias: t for reflns 196s Target id: _atom_sites_cartn_transform.matrix 196s Target id: _diffrn_standard_refln.hkl 196s Found explicit loop category alias: d for diffrn_standard_refln 196s Target id: _atom_sites_cartn_transform.mat_12 196s Target id: _atom_type_scat.hi_ang_fox_coeffs 196s Found explicit loop category alias: t for atom_type_scat 196s Target id: _refln.a_calc 196s Target id: _model_site.fract_xyz 196s Found explicit loop category alias: m for model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _exptl_crystal.density_diffrn 196s Target id: _cell.reciprocal_vector_b 196s Found explicit loop category alias: c for cell 196s Target id: _refln.a_meas 196s Target id: _cell.reciprocal_length_c 196s Target id: _space_group_symop.r 196s Target id: _diffrn_reflns_transf_matrix.tij 196s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 196s Target id: _atom_site_aniso.type_symbol 196s Target id: _space_group.multiplicity 196s Target id: _model_site.radius_bond 196s Found explicit loop category alias: m for model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s Target id: _cell.reciprocal_vector_a 196s Found explicit loop category alias: c for cell 196s Target id: _space_group.crystal_system 196s Target id: _cell.metric_tensor 196s Found explicit loop category alias: c for cell 196s Target id: _geom_hbond.distance_ha 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _model_site.cartn_xyz 196s Found explicit loop category alias: m for model_site 196s Target id: _space_group_symop.t 196s Target id: _atom_type.key 196s Target id: _cell.volume 196s Found explicit loop category alias: c for cell 196s Target id: _cell.reciprocal_vector_c 196s Found explicit loop category alias: c for cell 196s Target id: _atom_type_scat.dispersion_imag 196s Found explicit loop category alias: q for atom_type_scat 196s Target id: _geom_hbond.distance_da 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _refln.f_complex 196s Found explicit loop category alias: r for refln 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type_scat 196s Target id: _atom_type_scat.dispersion_real 196s Found explicit loop category alias: q for atom_type_scat 196s Target id: _refine_diff.density_max 196s Target id: _atom_sites_cartn_transform.mat_13 196s Target id: _atom_site.type_symbol 196s Target id: _cell.reciprocal_orthogonal_matrix 196s Target id: _atom_sites_fract_transform.matrix 196s Found explicit loop category alias: a for atom_sites_fract_transform 196s Target id: geom_angle 196s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 196s dmin = ciffile['_geom.bond_distance_min'] 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for i in __loop_range1: 196s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for j in __loop_range2: 196s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 196s continue 196s 196s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 196s 196s d1 = numpy.linalg.norm( v1) 196s 196s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 196s continue 196s 196s 196s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 196s 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range3 = range(len(ciffile[__pycitems[0]])) 196s __loop_range3 = [a for a in __loop_range3 if a > j] 196s for k in __loop_range3: 196s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 196s continue 196s 196s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 196s 196s d2 = numpy.linalg.norm( v2) 196s 196s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 196s continue 196s 196s 196s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 196s 196s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 196s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 196s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 196s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 196s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 196s 196s 196s 196s 196s 196s 196s 196s 196s Target id: _refine_diff.density_rms 196s Target id: _cell.atomic_mass 196s Target id: _reflns_shell.d_res_limits 196s Found explicit loop category alias: s for reflns_shell 196s Target id: atom_type 196s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 196s typelist = list() 196s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_atom_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 196s if type not in typelist: 196s typelist = drel_runtime.aug_append(typelist,type) 196s 196s 196s 196s for type in copy(typelist): 196s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 196s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 196s 196s 196s 196s Target id: _refln.intensity_calc 196s Target id: _refine_diff.density_min 196s Target id: _atom_site.site_symmetry_multiplicity 196s Found explicit loop category alias: a for atom_site 196s Target id: _exptl_crystal.colour 196s Target id: _cell_measurement_refln.hkl 196s Found explicit loop category alias: c for cell_measurement_refln 196s Target id: model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 196s atomlist = list() 196s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_atom_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 196s 196s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 196s 196s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 196s 196s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 196s 196s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 196s 196s 196s molelist = list() 196s dmin = ciffile['_geom.bond_distance_min'] 196s m = 0 196s n = 0 196s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 196s if m1!=0: 196s continue 196s 196s m = drel_runtime.aug_add(m,1) 196s 196s n = drel_runtime.aug_add(n,1) 196s 196s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 196s 196s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 196s 196s while True: 196s connect = "no" 196s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 196s if m2!=m: 196s continue 196s 196s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 196s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_space_group_symop.id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for ns in __loop_range2: 196s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 196s bxyz,tran = Closest( axyz,a2,ciffile) 196s 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 196s 196s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 196s 196s if d>dmin and d %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 196s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 196s 196s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for __pi2 in __loop_range2: 196s if ciffile["_model_site.symop"][__pi2]!='1_555': 196s continue 196s 196s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 196s 196s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 196s 196s label = ciffile["_model_site.label"][__pi2] 196s 196s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_space_group_symop.id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range3 = range(len(ciffile[__pycitems[0]])) 196s for ns in __loop_range3: 196s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 196s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s tran = list( StarList([i,j,k])) 196s bxyz = drel_runtime.drel_add(axyz,tran) 196s 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 196s 196s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 196s 196s if dradc: 196s continue 196s 196s 196s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 196s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 196s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 196s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 196s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s Target id: _cell.reciprocal_length_b 196s Target id: _refln.sin_theta_over_lambda 196s Found explicit loop category alias: r for refln 196s Target id: _refln.phase_calc 196s Target id: _atom_sites_cartn_transform.vector 196s Target id: _reflns.limit_min 196s Found explicit loop category alias: t for reflns 196s Target id: _cell.reciprocal_angle_alpha 196s Found explicit loop category alias: c for cell 196s Target id: _space_group_symop.seitz_matrix 196s Target id: _geom_contact.distance 196s Found explicit loop category alias: c for geom_contact 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _cell.reciprocal_metric_tensor 196s Found explicit loop category alias: c for cell 196s Target id: geom_torsion 196s Syntax error at position 1410, line 147282 token =, value = 196s Surrounding text: .atom_site_label_1 = m1.label 196s .atom_site_label_2 *= m2.label 196s .atom_site_label_3 = m3.label 196s 196s Syntax error in method for geom_torsion; leaving as is 196s ("", 'SyntaxError()') 196s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 196s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 196s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 196s tok = call_errorfunc(self.errorfunc, errtoken, self) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 196s r = errorfunc(token) 196s ^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 196s raise SyntaxError 196s None 196s Target id: _exptl_crystal.f_000 196s Target id: _geom_hbond.angle_dha 196s Found explicit loop category alias: a for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _diffrn_reflns.limit_min 196s Found explicit loop category alias: t for diffrn_reflns 196s Target id: _cell.orthogonal_matrix 196s Found explicit loop category alias: c for cell 196s Target id: _atom_sites_cartn_transform.mat_11 196s Target id: _atom_sites_cartn_transform.mat_22 196s Target id: _atom_type.number_in_cell 196s Found explicit loop category alias: t for atom_type 196s Target id: _cell.reciprocal_length_a 196s Target id: _atom_sites_cartn_transform.mat_31 196s Target id: _atom_site.cartn_xyz 196s Found explicit loop category alias: a for atom_site 196s Target id: _atom_type_scat.dispersion 196s Found explicit loop category alias: s for atom_type_scat 196s Target id: _refln.b_meas 196s Target id: _cell.convert_uiso_to_uij 196s Found explicit loop category alias: c for cell 196s Target id: _geom_bond.distance 196s Found explicit loop category alias: b for geom_bond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _cell.reciprocal_angle_beta 196s Found explicit loop category alias: c for cell 196s Target id: _atom_site_aniso.matrix_u 196s Found explicit loop category alias: a for atom_site_aniso 196s Target id: _refln.form_factor_table 196s Found explicit loop category alias: r for refln 196s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 196s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 196s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 196s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 196s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 196s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 196s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 196s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 196s def AtomType (s,ciffile): 196s m = len( s) 196s n = 1 196s 196s if m>1 and s[1] not in '0123456789': 196s n = 2 196s 196s 196s if m>2 and s[2] in '+-': 196s n = 3 196s 196s 196s if m>3 and s[3] in '+-': 196s n = 4 196s 196s 196s AtomType = s[0:n] 196s 196s 196s return AtomType 196s 196s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 196s def Closest (v,w,ciffile): 196s d = numpy.subtract(v,w) 196s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 196s 196s Closest = list( [drel_runtime.drel_add(v,t),t]) 196s 196s 196s return Closest 196s 196s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 196s def SeitzFromJones (j,ciffile): 196s joneschrs = "123456xyz/,+- " 196s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 196s 196s axis = 0 196s 196s sign = 1 196s 196s inum = 0 196s 196s for i in range(0,numpy.subtract(len( j),1)+1,1): 196s c = j[i] 196s if c not in joneschrs: 196s print( 'illegal char in symmetry xyz') 196s 196s 196s if c==' ': 196s continue 196s 196s 196s if c==',': 196s axis = drel_runtime.aug_add(axis,1) 196s inum = 0 196s 196s sign = 1 196s 196s 196s elif c=='+': 196s sign = drel_runtime.drel_dot(+1,1) 196s 196s elif c=='-': 196s sign = drel_runtime.drel_dot(-1,1) 196s 196s elif c=='x': 196s s[axis,0] = sign 196s 196s elif c=='y': 196s s[axis,1] = sign 196s 196s elif c=='z': 196s s[axis,2] = sign 196s 196s else: 196s if inum==0: 196s m = int( c) 196s 196s if inum==1 and c!='/': 196s print( 'illegal num in symmetry xyz') 196s 196s 196s if inum==2: 196s n = int( c) 196s if n==5: 196s print( 'illegal translation in symmetry xyz') 196s 196s 196s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 196s 196s sign = 1 196s 196s 196s 196s inum = drel_runtime.aug_add(inum,1) 196s 196s 196s 196s 196s 196s SeitzFromJones = s 196s 196s 196s return SeitzFromJones 197s 197s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 197s def Symop (n,t,ciffile): 197s d = drel_runtime.drel_add(t,5) 197s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 197s 197s 197s return Symop 197s 197s Set sub_subject to space_group_symop 197s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 197s def SymEquiv (c,x,ciffile): 197s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 197s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 197s 197s 197s return SymEquiv 197s 197s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 197s def SymLat (s,ciffile): 197s if s[0]==' ': 197s v = StarList([5,5,5]) 197s 197s else: 197s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 197s 197s SymLat = numpy.subtract(v,5) 197s 197s 197s return SymLat 197s 197s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 197s def SymKey (s,ciffile): 197s if s=='.': 197s n = 1 197s 197s else: 197s n = int( s[0]) 197s 197s SymKey = n 197s 197s 197s return SymKey 197s 197s demo_dic0.1.1 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 197s Doing full dictionary initialisation 197s Target id: _axis.vector 197s Target id: _simple_array_axis.vector_convention2 197s Found explicit loop category alias: saa for simple_array_axis 197s Target id: scan_array_data 197s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 197s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 197s 197s 197s 197s Target id: _axis.vector[1] 197s Target id: _axis.vector_convention2 197s Target id: _diffrn_scan_simple.axis_id 197s Found explicit loop category alias: dss for diffrn_scan_simple 197s Target id: _diffrn_scan.number_of_scanned_axes 197s Found explicit loop category alias: ds for diffrn_scan 197s Target id: _diffrn_scan.number_of_detectors 197s Target id: _diffrn_data_frame.key 197s Found explicit loop category alias: ddf for diffrn_data_frame 197s Target id: _full_frame.scan_id 197s Target id: _axis.vector[3] 197s Target id: simple_array_axis 197s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 197s seen_sets = list() 197s seen_axes = list() 197s coupled_sets = list() 197s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 197s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 197s 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 197s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 197s 197s else: 197s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 197s 197s 197s 197s coupled_axes = list() 197s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 197s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 197s 197s 197s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_axis.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 197s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 197s 197s 197s 197s 197s Target id: _diffrn_scan.frame_id_start 197s Found explicit loop category alias: ds for diffrn_scan 197s Target id: diffrn_scan_frame 197s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 197s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 197s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 197s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 197s 197s 197s 197s Target id: _diffrn_detector.number_of_elements 197s Found explicit loop category alias: dd for diffrn_detector 197s Target id: _full_frame.frame_id 197s Target id: _array_structure_list.id 197s Target id: _axis.offset 197s Target id: _simple_array_axis.offset_convention2 197s Found explicit loop category alias: saa for simple_array_axis 197s Target id: _diffrn_scan_axis.key 197s Target id: _diffrn_detector_element.key 197s Target id: _diffrn_data_frame.detector_element_key 197s Target id: diffrn_scan_simple_frames 197s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 197s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_scan_array_data.scan_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 197s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 197s 197s 197s 197s 197s Target id: _scan_array_data.array_data 197s Found explicit loop category alias: sad for scan_array_data 197s Set sub_subject to diffrn_scan 197s Set sub_subject to diffrn_scan_frame 197s Set sub_subject to full_frame 197s Set sub_subject to array_data 197s Target id: _array_structure_list_axis.id 197s Target id: _axis.key 197s Target id: _diffrn_detector_monolithic_element.key 197s Target id: _diffrn_scan_frame.key 197s Target id: array_data 197s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 197s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 197s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 197s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 197s 197s 197s 197s 197s Target id: simple_data_axis 197s Set sub_subject to diffrn_scan 197s Set sub_subject to full_frame 197s Set sub_subject to diffrn_scan_simple 197s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 197s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_scan_array_data.scan_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 197s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 197s 197s frame_key = StarList([scan_id,one_frame_id]) 197s 197s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 197s 197s maxprec = 0 197s 197s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list.array_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 197s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 197s precedence = ciffile["_array_structure_list.precedence"][__pi2] 197s 197s maxprec = max( StarList([maxprec,precedence])) 197s 197s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range3 = range(len(ciffile[__pycitems[0]])) 197s for __pi3 in __loop_range3: 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 197s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 197s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 197s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 197s 197s 197s 197s 197s 197s 197s 197s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 197s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 197s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 197s 197s 197s 197s 197s Target id: _full_frame.id 197s Target id: _axis.vector[2] 197s Target id: _diffrn_scan_simple_frames.id 197s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 197s Target id: _axis.offset_convention2 197s All recursive calls will set allow_defaults to False 197s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 197s Aliases for _diffrn_data_frame.binary_id: [] 197s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 197s Using _full_frame.id to populate _diffrn_data_frame.key 197s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s Source dataname set: {'array_id', 'detector_element_key', 'binary_id', 'id', 'frame_id', 'scan_id', 'detector_element_id'} 197s Target dataname set: {'details', 'key', 'array_id', 'center_fast', 'id', 'binary_id', 'detector_element_key', 'detector_id', 'center_slow', 'scan_id', 'detector_element_id', 'array_section_id', 'center_units'} 197s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 197s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 197s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 197s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 197s Adding _diffrn_data_frame.key, found pre-existing names: [] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 197s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_d.iffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 197s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 197s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 197s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 197s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 197s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 199s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 199s Fixing item order for ['_diffrn_data_frame.key'] 199s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 199s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 199s CIF_CORE3.0.06 is a DDLm dictionary 199s Import mode All applied to following frames 199s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 199s TEMPL_ATTR1.4.08 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 199s COM_VAL1.4.05 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 200s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 200s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 200s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 200s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 200s Doing full dictionary initialisation 200s Target id: _refln.f_meas 200s Target id: _space_group_symop.rt 200s Target id: _model_site.adp_matrix_beta 200s Found explicit loop category alias: m for model_site 200s Set sub_subject to atom_site 200s Set sub_subject to space_group_symop 200s Target id: geom_bond 200s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 200s dmin = ciffile['_geom.bond_distance_min'] 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for i in __loop_range1: 200s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for j in __loop_range2: 200s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 200s continue 200s 200s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 200s 200s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 200s continue 200s 200s 200s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 200s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 200s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 200s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 200s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 200s 200s 200s 200s 200s 200s 200s Target id: _refln.f_calc 200s Target id: _refln.f_squared_calc 200s Target id: _refln.f_squared_meas_su 200s Target id: _diffrn_orient_matrix.ubij 200s Found explicit loop category alias: o for diffrn_orient_matrix 200s Target id: _atom_sites_cartn_transform.mat_23 200s Target id: _diffrn_orient_refln.hkl 200s Found explicit loop category alias: a for diffrn_orient_refln 200s Target id: _geom_hbond.distance_dh 200s Found explicit loop category alias: g for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _cell.convert_uij_to_betaij 200s Found explicit loop category alias: c for cell 200s Target id: _atom_sites_fract_transform.vector 200s Found explicit loop category alias: t for atom_sites_fract_transform 200s Target id: _model_site.adp_eigen_system 200s Target id: _atom_site.tensor_beta 200s Found explicit loop category alias: a for atom_site 200s Target id: _display_colour.rgb 200s Found explicit loop category alias: c for display_colour 200s Target id: _atom_type.radius_contact 200s Target id: _refln.hkl 200s Found explicit loop category alias: r for refln 200s Target id: _atom_site.fract_xyz 200s Found explicit loop category alias: a for atom_site 200s Target id: _diffrn_refln.hkl 200s Found explicit loop category alias: a for diffrn_refln 200s Target id: _refine_ls.r_factor_all 200s Target id: _exptl_crystal_face.hkl 200s Found explicit loop category alias: f for exptl_crystal_face 200s Target id: _atom_sites_cartn_transform.mat_21 200s Target id: _cell.vector_a 200s Target id: _space_group_symop.id 200s Target id: _cell.reciprocal_angle_gamma 200s Found explicit loop category alias: c for cell 200s Target id: _refln.f_squared_meas 200s Target id: _refine_ls.f_calc_precision 200s Target id: _atom_site_aniso.matrix_b 200s Found explicit loop category alias: a for atom_site_aniso 200s Target id: _atom_sites_cartn_transform.mat_33 200s Target id: _refln.f_meas_su 200s Target id: _model_site.type_symbol 200s Target id: _geom_angle.value 200s Found explicit loop category alias: a for geom_angle 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _diffrn_reflns.limit_max 200s Found explicit loop category alias: t for diffrn_reflns 200s Target id: _cell.vector_b 200s Target id: _atom_sites_cartn_transform.mat_32 200s Target id: _cell.vector_c 200s Target id: _reflns.limit_max 200s Found explicit loop category alias: t for reflns 200s Target id: _atom_sites_cartn_transform.matrix 200s Target id: _diffrn_standard_refln.hkl 200s Found explicit loop category alias: d for diffrn_standard_refln 200s Target id: _atom_sites_cartn_transform.mat_12 200s Target id: _atom_type_scat.hi_ang_fox_coeffs 200s Found explicit loop category alias: t for atom_type_scat 200s Target id: _refln.a_calc 200s Target id: _model_site.fract_xyz 200s Found explicit loop category alias: m for model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _exptl_crystal.density_diffrn 200s Target id: _cell.reciprocal_vector_b 200s Found explicit loop category alias: c for cell 200s Target id: _refln.a_meas 200s Target id: _cell.reciprocal_length_c 200s Target id: _space_group_symop.r 200s Target id: _diffrn_reflns_transf_matrix.tij 200s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 200s Target id: _atom_site_aniso.type_symbol 200s Target id: _space_group.multiplicity 200s Target id: _model_site.radius_bond 200s Found explicit loop category alias: m for model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s Target id: _cell.reciprocal_vector_a 200s Found explicit loop category alias: c for cell 200s Target id: _space_group.crystal_system 200s Target id: _cell.metric_tensor 200s Found explicit loop category alias: c for cell 200s Target id: _geom_hbond.distance_ha 200s Found explicit loop category alias: g for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _model_site.cartn_xyz 200s Found explicit loop category alias: m for model_site 200s Target id: _space_group_symop.t 200s Target id: _atom_type.key 200s Target id: _cell.volume 200s Found explicit loop category alias: c for cell 200s Target id: _cell.reciprocal_vector_c 200s Found explicit loop category alias: c for cell 200s Target id: _atom_type_scat.dispersion_imag 200s Found explicit loop category alias: q for atom_type_scat 200s Target id: _geom_hbond.distance_da 200s Found explicit loop category alias: g for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _refln.f_complex 200s Found explicit loop category alias: r for refln 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type_scat 200s Target id: _atom_type_scat.dispersion_real 200s Found explicit loop category alias: q for atom_type_scat 200s Target id: _refine_diff.density_max 200s Target id: _atom_sites_cartn_transform.mat_13 200s Target id: _atom_site.type_symbol 200s Target id: _cell.reciprocal_orthogonal_matrix 200s Target id: _atom_sites_fract_transform.matrix 200s Found explicit loop category alias: a for atom_sites_fract_transform 200s Target id: geom_angle 200s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 200s dmin = ciffile['_geom.bond_distance_min'] 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for i in __loop_range1: 200s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for j in __loop_range2: 200s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 200s continue 200s 200s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 200s 200s d1 = numpy.linalg.norm( v1) 200s 200s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 200s continue 200s 200s 200s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 200s 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range3 = range(len(ciffile[__pycitems[0]])) 200s __loop_range3 = [a for a in __loop_range3 if a > j] 200s for k in __loop_range3: 200s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 200s continue 200s 200s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 200s 200s d2 = numpy.linalg.norm( v2) 200s 200s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 200s continue 200s 200s 200s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 200s 200s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 200s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 200s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 200s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 200s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 200s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 200s 200s 200s 200s 200s 200s 200s 200s 200s Target id: _refine_diff.density_rms 200s Target id: _cell.atomic_mass 200s Target id: _reflns_shell.d_res_limits 200s Found explicit loop category alias: s for reflns_shell 200s Target id: atom_type 200s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 200s typelist = list() 200s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_atom_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 200s if type not in typelist: 200s typelist = drel_runtime.aug_append(typelist,type) 200s 200s 200s 200s for type in copy(typelist): 200s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 200s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 200s 200s 200s 200s Target id: _refln.intensity_calc 200s Target id: _refine_diff.density_min 200s Target id: _atom_site.site_symmetry_multiplicity 200s Found explicit loop category alias: a for atom_site 200s Target id: _exptl_crystal.colour 200s Target id: _cell_measurement_refln.hkl 200s Found explicit loop category alias: c for cell_measurement_refln 200s Target id: model_site 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_type 200s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 200s atomlist = list() 200s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_atom_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 200s 200s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 200s 200s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 200s 200s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 200s 200s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 200s 200s 200s molelist = list() 200s dmin = ciffile['_geom.bond_distance_min'] 200s m = 0 200s n = 0 200s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 200s if m1!=0: 200s continue 200s 200s m = drel_runtime.aug_add(m,1) 200s 200s n = drel_runtime.aug_add(n,1) 200s 200s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 200s 200s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 200s 200s while True: 200s connect = "no" 200s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 200s if m2!=m: 200s continue 200s 200s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 200s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 200s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_space_group_symop.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for ns in __loop_range2: 200s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 200s bxyz,tran = Closest( axyz,a2,ciffile) 200s 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 200s 200s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 200s 200s if d>dmin and d %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range1 = range(len(ciffile[__pycitems[0]])) 200s for __pi1 in __loop_range1: 200s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 200s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 200s 200s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_model_site.label'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range2 = range(len(ciffile[__pycitems[0]])) 200s for __pi2 in __loop_range2: 200s if ciffile["_model_site.symop"][__pi2]!='1_555': 200s continue 200s 200s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 200s 200s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 200s 200s label = ciffile["_model_site.label"][__pi2] 200s 200s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 200s print('names in cat = %s' % repr(__pyallitems)) 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('names in cat -> %s' % repr(__pycitems)) 200s if len(__pycitems)==0: 200s __pydummy = ciffile['_space_group_symop.id'] 200s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 200s print('After category creation, names in cat ->' + repr(__pycitems)) 200s 200s __loop_range3 = range(len(ciffile[__pycitems[0]])) 200s for ns in __loop_range3: 200s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 200s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 200s tran = list( StarList([i,j,k])) 200s bxyz = drel_runtime.drel_add(axyz,tran) 200s 200s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 200s 200s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 200s 200s if dradc: 200s continue 200s 200s 200s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 200s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 200s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 200s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 200s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s 200s Target id: _cell.reciprocal_length_b 200s Target id: _refln.sin_theta_over_lambda 200s Found explicit loop category alias: r for refln 200s Target id: _refln.phase_calc 200s Target id: _atom_sites_cartn_transform.vector 200s Target id: _reflns.limit_min 200s Found explicit loop category alias: t for reflns 200s Target id: _cell.reciprocal_angle_alpha 200s Found explicit loop category alias: c for cell 200s Target id: _space_group_symop.seitz_matrix 200s Target id: _geom_contact.distance 200s Found explicit loop category alias: c for geom_contact 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _cell.reciprocal_metric_tensor 200s Found explicit loop category alias: c for cell 200s Target id: geom_torsion 200s Syntax error at position 1410, line 154003 token =, value = 200s Surrounding text: .atom_site_label_1 = m1.label 200s .atom_site_label_2 *= m2.label 200s .atom_site_label_3 = m3.label 200s 200s Syntax error in method for geom_torsion; leaving as is 200s ("", 'SyntaxError()') 200s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 200s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 200s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 200s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 200s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 200s tok = call_errorfunc(self.errorfunc, errtoken, self) 200s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 200s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 200s r = errorfunc(token) 200s ^^^^^^^^^^^^^^^^ 200s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 200s raise SyntaxError 200s None 200s Target id: _exptl_crystal.f_000 200s Target id: _geom_hbond.angle_dha 200s Found explicit loop category alias: a for geom_hbond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _diffrn_reflns.limit_min 200s Found explicit loop category alias: t for diffrn_reflns 200s Target id: _cell.orthogonal_matrix 200s Found explicit loop category alias: c for cell 200s Target id: _atom_sites_cartn_transform.mat_11 200s Target id: _atom_sites_cartn_transform.mat_22 200s Target id: _atom_type.number_in_cell 200s Found explicit loop category alias: t for atom_type 200s Target id: _cell.reciprocal_length_a 200s Target id: _atom_sites_cartn_transform.mat_31 200s Target id: _atom_site.cartn_xyz 200s Found explicit loop category alias: a for atom_site 200s Target id: _atom_type_scat.dispersion 200s Found explicit loop category alias: s for atom_type_scat 200s Target id: _refln.b_meas 200s Target id: _cell.convert_uiso_to_uij 200s Found explicit loop category alias: c for cell 200s Target id: _geom_bond.distance 200s Found explicit loop category alias: b for geom_bond 200s Found category used as item tag: subscribing 200s Set sub_subject to atom_site 200s Target id: _cell.reciprocal_angle_beta 200s Found explicit loop category alias: c for cell 200s Target id: _atom_site_aniso.matrix_u 200s Found explicit loop category alias: a for atom_site_aniso 200s Target id: _refln.form_factor_table 200s Found explicit loop category alias: r for refln 200s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 200s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 200s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 200s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 200s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 200s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 200s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 200s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 200s def AtomType (s,ciffile): 200s m = len( s) 200s n = 1 200s 200s if m>1 and s[1] not in '0123456789': 200s n = 2 200s 200s 200s if m>2 and s[2] in '+-': 200s n = 3 200s 200s 200s if m>3 and s[3] in '+-': 200s n = 4 200s 200s 200s AtomType = s[0:n] 200s 200s 200s return AtomType 200s 200s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 200s def Closest (v,w,ciffile): 200s d = numpy.subtract(v,w) 200s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 200s 200s Closest = list( [drel_runtime.drel_add(v,t),t]) 200s 200s 200s return Closest 200s 200s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 200s def SeitzFromJones (j,ciffile): 200s joneschrs = "123456xyz/,+- " 200s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 200s 200s axis = 0 200s 200s sign = 1 200s 200s inum = 0 200s 200s for i in range(0,numpy.subtract(len( j),1)+1,1): 200s c = j[i] 200s if c not in joneschrs: 200s print( 'illegal char in symmetry xyz') 200s 200s 200s if c==' ': 200s continue 200s 200s 200s if c==',': 200s axis = drel_runtime.aug_add(axis,1) 200s inum = 0 200s 200s sign = 1 200s 200s 200s elif c=='+': 200s sign = drel_runtime.drel_dot(+1,1) 200s 200s elif c=='-': 200s sign = drel_runtime.drel_dot(-1,1) 200s 200s elif c=='x': 200s s[axis,0] = sign 200s 200s elif c=='y': 200s s[axis,1] = sign 200s 200s elif c=='z': 200s s[axis,2] = sign 200s 200s else: 200s if inum==0: 200s m = int( c) 200s 200s if inum==1 and c!='/': 200s print( 'illegal num in symmetry xyz') 200s 200s 200s if inum==2: 200s n = int( c) 200s if n==5: 200s print( 'illegal translation in symmetry xyz') 200s 200s 200s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 200s 200s sign = 1 200s 200s 200s 200s inum = drel_runtime.aug_add(inum,1) 200s 200s 200s 200s 200s 200s SeitzFromJones = s 200s 200s 200s return SeitzFromJones 200s 200s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 200s def Symop (n,t,ciffile): 200s d = drel_runtime.drel_add(t,5) 200s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 200s 200s 200s return Symop 200s 200s Set sub_subject to space_group_symop 200s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 200s def SymEquiv (c,x,ciffile): 200s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 200s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 200s 200s 200s return SymEquiv 200s 200s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 200s def SymLat (s,ciffile): 200s if s[0]==' ': 200s v = StarList([5,5,5]) 200s 200s else: 200s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 200s 200s SymLat = numpy.subtract(v,5) 200s 200s 200s return SymLat 200s 200s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 200s def SymKey (s,ciffile): 200s if s=='.': 200s n = 1 200s 200s else: 200s n = int( s[0]) 200s 200s SymKey = n 200s 200s 200s return SymKey 200s 200s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 200s _chemical_formula.weight: is_value False provide_value False value '132.07' 200s _cell.length_a: is_value False provide_value False value '11.520(12)' 200s _cell.length_b: is_value False provide_value False value '11.210(11)' 200s _cell.length_c: is_value False provide_value False value '4.920(5)' 200s _cell.angle_alpha: is_value False provide_value False value '90.00000' 200s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 200s _cell.angle_gamma: is_value False provide_value False value '90.00000' 200s _cell.volume: is_value False provide_value False value '635.3' 200s _cell.formula_units_z: is_value False provide_value False value '4' 200s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 200s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 202s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a'. 202s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 202s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 202s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 202s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 202s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 202s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 202s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 202s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 202s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 202s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 202s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 202s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 202s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 202s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 202s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 202s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 202s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 202s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 202s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 202s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 202s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 202s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 202s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 202s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 202s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 202s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 202s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 202s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 202s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 202s 202s _chemical_formula.sum 'C7 H6 O3' 202s _chemical_formula.weight 132.07 202s _symmetry.cell_setting monoclinic 202s _symmetry.space_group_name_H_M P_1_21/a_1 202s _symmetry_space_group_name_Hall -p_2yab 202s loop_ 202s _symmetry_equiv.pos_as_xyz 202s '+x,+y,+z' 202s '1/2-x,1/2+y,-z' 202s '-x,-y,-z' 202s '1/2+x,1/2-y,+z' 202s _cell.length_a 11.520(12) 202s _cell.length_b 11.210(11) 202s _cell.length_c 4.920(5) 202s _cell.angle_alpha 90.00000 202s _cell.angle_beta 90.8331(5) 202s _cell.angle_gamma 90.00000 202s _cell.volume 635.3 202s _cell.formula_units_Z 4 202s _exptl_crystal.density_diffrn 1.444 202s _exptl_crystal.density_meas 1.234 202s _diffrn_radiation.type 'Cu K\a' 202s loop_ 202s _diffrn_radiation_wavelength.id 202s _diffrn_radiation_wavelength.value 202s lambda1 1.5418 202s loop_ 202s _atom_type.symbol 202s _atom_type.oxidation_number 202s _atom_type.atomic_mass 202s _atom_type.number_in_cell 202s O 0 15.999 12 202s C 0 12.011 28 202s H 0 1.008 24 202s loop_ 202s _atom_type_scat.symbol 202s _atom_type_scat.dispersion_real 202s _atom_type_scat.dispersion_imag 202s _atom_type_scat.source 202s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 202s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 202s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 202s loop_ 202s _atom_site.label 202s _atom_site.fract_x 202s _atom_site.fract_y 202s _atom_site.fract_z 202s _atom_site.U_iso_or_equiv 202s _atom_site.adp_type 202s _atom_site.occupancy 202s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 202s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 202s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 202s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 202s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 202s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 202s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 202s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 202s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 202s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 202s loop_ 202s _atom_site_aniso.label 202s _atom_site_aniso.U_11 202s _atom_site_aniso.U_22 202s _atom_site_aniso.U_33 202s _atom_site_aniso.U_12 202s _atom_site_aniso.U_13 202s _atom_site_aniso.U_23 202s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 202s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 202s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 202s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 202s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 202s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 202s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 202s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 202s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 202s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 202s loop_ 202s _model_site.id 202s _model_site.adp_eigen_system 202s [o1 1_555] ? 202s [o2 1_555] ? 202s loop_ 202s _refln.index_h 202s _refln.index_k 202s _refln.index_l 202s _refln.F_meas 202s _refln.F_calc_xtal 202s 0 0 3 26.557 23.993 202s 0 1 1 33.109 32.058 202s 1 1 1 9.008 6.604 202s CIF_CORE3.0.06 is a DDLm dictionary 202s Import mode All applied to following frames 202s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 202s TEMPL_ATTR1.4.08 is a DDLm dictionary 202s Import mode All applied to following frames 202s [] 202s Loopable cats:[] 202s Expansion list:{} 202s Expansion cat/obj values: {} 202s Keys for categories{} 202s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 202s COM_VAL1.4.05 is a DDLm dictionary 202s Import mode All applied to following frames 202s [] 202s Loopable cats:[] 202s Expansion list:{} 202s Expansion cat/obj values: {} 202s Keys for categories{} 202s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 202s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 202s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 202s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 202s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 202s Doing full dictionary initialisation 202s Target id: _refln.f_meas 202s Target id: _space_group_symop.rt 202s Target id: _model_site.adp_matrix_beta 202s Found explicit loop category alias: m for model_site 202s Set sub_subject to atom_site 202s Set sub_subject to space_group_symop 202s Target id: geom_bond 202s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 202s dmin = ciffile['_geom.bond_distance_min'] 202s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for i in __loop_range1: 202s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 202s 202s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 202s 202s 202s 202s 202s 202s 202s Target id: _refln.f_calc 202s Target id: _refln.f_squared_calc 202s Target id: _refln.f_squared_meas_su 202s Target id: _diffrn_orient_matrix.ubij 202s Found explicit loop category alias: o for diffrn_orient_matrix 202s Target id: _atom_sites_cartn_transform.mat_23 202s Target id: _diffrn_orient_refln.hkl 202s Found explicit loop category alias: a for diffrn_orient_refln 202s Target id: _geom_hbond.distance_dh 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _cell.convert_uij_to_betaij 202s Found explicit loop category alias: c for cell 202s Target id: _atom_sites_fract_transform.vector 202s Found explicit loop category alias: t for atom_sites_fract_transform 202s Target id: _model_site.adp_eigen_system 202s Target id: _atom_site.tensor_beta 202s Found explicit loop category alias: a for atom_site 202s Target id: _display_colour.rgb 202s Found explicit loop category alias: c for display_colour 202s Target id: _atom_type.radius_contact 202s Target id: _refln.hkl 202s Found explicit loop category alias: r for refln 202s Target id: _atom_site.fract_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _diffrn_refln.hkl 202s Found explicit loop category alias: a for diffrn_refln 202s Target id: _refine_ls.r_factor_all 202s Target id: _exptl_crystal_face.hkl 202s Found explicit loop category alias: f for exptl_crystal_face 202s Target id: _atom_sites_cartn_transform.mat_21 202s Target id: _cell.vector_a 202s Target id: _space_group_symop.id 202s Target id: _cell.reciprocal_angle_gamma 202s Found explicit loop category alias: c for cell 202s Target id: _refln.f_squared_meas 202s Target id: _refine_ls.f_calc_precision 202s Target id: _atom_site_aniso.matrix_b 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _atom_sites_cartn_transform.mat_33 202s Target id: _refln.f_meas_su 202s Target id: _model_site.type_symbol 202s Target id: _geom_angle.value 202s Found explicit loop category alias: a for geom_angle 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _diffrn_reflns.limit_max 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _cell.vector_b 202s Target id: _atom_sites_cartn_transform.mat_32 202s Target id: _cell.vector_c 202s Target id: _reflns.limit_max 202s Found explicit loop category alias: t for reflns 202s Target id: _atom_sites_cartn_transform.matrix 202s Target id: _diffrn_standard_refln.hkl 202s Found explicit loop category alias: d for diffrn_standard_refln 202s Target id: _atom_sites_cartn_transform.mat_12 202s Target id: _atom_type_scat.hi_ang_fox_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _refln.a_calc 202s Target id: _model_site.fract_xyz 202s Found explicit loop category alias: m for model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _exptl_crystal.density_diffrn 202s Target id: _cell.reciprocal_vector_b 202s Found explicit loop category alias: c for cell 202s Target id: _refln.a_meas 202s Target id: _cell.reciprocal_length_c 202s Target id: _space_group_symop.r 202s Target id: _diffrn_reflns_transf_matrix.tij 202s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 202s Target id: _atom_site_aniso.type_symbol 202s Target id: _space_group.multiplicity 202s Target id: _model_site.radius_bond 202s Found explicit loop category alias: m for model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type 202s Target id: _cell.reciprocal_vector_a 202s Found explicit loop category alias: c for cell 202s Target id: _space_group.crystal_system 202s Target id: _cell.metric_tensor 202s Found explicit loop category alias: c for cell 202s Target id: _geom_hbond.distance_ha 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _model_site.cartn_xyz 202s Found explicit loop category alias: m for model_site 202s Target id: _space_group_symop.t 202s Target id: _atom_type.key 202s Target id: _cell.volume 202s Found explicit loop category alias: c for cell 202s Target id: _cell.reciprocal_vector_c 202s Found explicit loop category alias: c for cell 202s Target id: _atom_type_scat.dispersion_imag 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _geom_hbond.distance_da 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _refln.f_complex 202s Found explicit loop category alias: r for refln 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type_scat 202s Target id: _atom_type_scat.dispersion_real 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _refine_diff.density_max 202s Target id: _atom_sites_cartn_transform.mat_13 202s Target id: _atom_site.type_symbol 202s Target id: _cell.reciprocal_orthogonal_matrix 202s Target id: _atom_sites_fract_transform.matrix 202s Found explicit loop category alias: a for atom_sites_fract_transform 202s Target id: geom_angle 202s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 202s dmin = ciffile['_geom.bond_distance_min'] 202s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for i in __loop_range1: 202s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d1 = numpy.linalg.norm( v1) 202s 202s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 202s 202s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range3 = range(len(ciffile[__pycitems[0]])) 202s __loop_range3 = [a for a in __loop_range3 if a > j] 202s for k in __loop_range3: 202s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 202s continue 202s 202s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d2 = numpy.linalg.norm( v2) 202s 202s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 202s continue 202s 202s 202s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 202s 202s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 202s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 202s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 202s 202s 202s 202s 202s 202s 202s 202s 202s Target id: _refine_diff.density_rms 202s Target id: _cell.atomic_mass 202s Target id: _reflns_shell.d_res_limits 202s Found explicit loop category alias: s for reflns_shell 202s Target id: atom_type 202s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 202s typelist = list() 202s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_atom_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for __pi1 in __loop_range1: 202s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 202s if type not in typelist: 202s typelist = drel_runtime.aug_append(typelist,type) 202s 202s 202s 202s for type in copy(typelist): 202s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 202s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 202s 202s 203s 203s Target id: _refln.intensity_calc 203s Target id: _refine_diff.density_min 203s Target id: _atom_site.site_symmetry_multiplicity 203s Found explicit loop category alias: a for atom_site 203s Target id: _exptl_crystal.colour 203s Target id: _cell_measurement_refln.hkl 203s Found explicit loop category alias: c for cell_measurement_refln 203s Target id: model_site 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_type 203s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 203s atomlist = list() 203s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_atom_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 203s 203s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 203s 203s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 203s 203s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 203s 203s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 203s 203s 203s molelist = list() 203s dmin = ciffile['_geom.bond_distance_min'] 203s m = 0 203s n = 0 203s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 203s if m1!=0: 203s continue 203s 203s m = drel_runtime.aug_add(m,1) 203s 203s n = drel_runtime.aug_add(n,1) 203s 203s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 203s 203s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 203s 203s while True: 203s connect = "no" 203s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 203s if m2!=m: 203s continue 203s 203s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 203s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 203s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_space_group_symop.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for ns in __loop_range2: 203s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 203s bxyz,tran = Closest( axyz,a2,ciffile) 203s 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 203s 203s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 203s 203s if d>dmin and d %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 203s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 203s 203s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_model_site.label'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_model_site.symop"][__pi2]!='1_555': 203s continue 203s 203s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 203s 203s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 203s 203s label = ciffile["_model_site.label"][__pi2] 203s 203s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_space_group_symop.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s for ns in __loop_range3: 203s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 203s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 203s tran = list( StarList([i,j,k])) 203s bxyz = drel_runtime.drel_add(axyz,tran) 203s 203s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 203s 203s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 203s 203s if dradc: 203s continue 203s 203s 203s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 203s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 203s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 203s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 203s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s 203s Target id: _cell.reciprocal_length_b 203s Target id: _refln.sin_theta_over_lambda 203s Found explicit loop category alias: r for refln 203s Target id: _refln.phase_calc 203s Target id: _atom_sites_cartn_transform.vector 203s Target id: _reflns.limit_min 203s Found explicit loop category alias: t for reflns 203s Target id: _cell.reciprocal_angle_alpha 203s Found explicit loop category alias: c for cell 203s Target id: _space_group_symop.seitz_matrix 203s Target id: _geom_contact.distance 203s Found explicit loop category alias: c for geom_contact 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _cell.reciprocal_metric_tensor 203s Found explicit loop category alias: c for cell 203s Target id: geom_torsion 203s Syntax error at position 1410, line 160057 token =, value = 203s Surrounding text: .atom_site_label_1 = m1.label 203s .atom_site_label_2 *= m2.label 203s .atom_site_label_3 = m3.label 203s 203s Syntax error in method for geom_torsion; leaving as is 203s ("", 'SyntaxError()') 203s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 203s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 203s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 203s tok = call_errorfunc(self.errorfunc, errtoken, self) 203s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 203s r = errorfunc(token) 203s ^^^^^^^^^^^^^^^^ 203s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 203s raise SyntaxError 203s None 203s Target id: _exptl_crystal.f_000 203s Target id: _geom_hbond.angle_dha 203s Found explicit loop category alias: a for geom_hbond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _diffrn_reflns.limit_min 203s Found explicit loop category alias: t for diffrn_reflns 203s Target id: _cell.orthogonal_matrix 203s Found explicit loop category alias: c for cell 203s Target id: _atom_sites_cartn_transform.mat_11 203s Target id: _atom_sites_cartn_transform.mat_22 203s Target id: _atom_type.number_in_cell 203s Found explicit loop category alias: t for atom_type 203s Target id: _cell.reciprocal_length_a 203s Target id: _atom_sites_cartn_transform.mat_31 203s Target id: _atom_site.cartn_xyz 203s Found explicit loop category alias: a for atom_site 203s Target id: _atom_type_scat.dispersion 203s Found explicit loop category alias: s for atom_type_scat 203s Target id: _refln.b_meas 203s Target id: _cell.convert_uiso_to_uij 203s Found explicit loop category alias: c for cell 203s Target id: _geom_bond.distance 203s Found explicit loop category alias: b for geom_bond 203s Found category used as item tag: subscribing 203s Set sub_subject to atom_site 203s Target id: _cell.reciprocal_angle_beta 203s Found explicit loop category alias: c for cell 203s Target id: _atom_site_aniso.matrix_u 203s Found explicit loop category alias: a for atom_site_aniso 203s Target id: _refln.form_factor_table 203s Found explicit loop category alias: r for refln 203s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 203s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 203s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 203s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 203s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 203s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 203s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 203s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 203s def AtomType (s,ciffile): 203s m = len( s) 203s n = 1 203s 203s if m>1 and s[1] not in '0123456789': 203s n = 2 203s 203s 203s if m>2 and s[2] in '+-': 203s n = 3 203s 203s 203s if m>3 and s[3] in '+-': 203s n = 4 203s 203s 203s AtomType = s[0:n] 203s 203s 203s return AtomType 203s 203s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 203s def Closest (v,w,ciffile): 203s d = numpy.subtract(v,w) 203s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 203s 203s Closest = list( [drel_runtime.drel_add(v,t),t]) 203s 203s 203s return Closest 203s 203s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 203s def SeitzFromJones (j,ciffile): 203s joneschrs = "123456xyz/,+- " 203s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 203s 203s axis = 0 203s 203s sign = 1 203s 203s inum = 0 203s 203s for i in range(0,numpy.subtract(len( j),1)+1,1): 203s c = j[i] 203s if c not in joneschrs: 203s print( 'illegal char in symmetry xyz') 203s 203s 203s if c==' ': 203s continue 203s 203s 203s if c==',': 203s axis = drel_runtime.aug_add(axis,1) 203s inum = 0 203s 203s sign = 1 203s 203s 203s elif c=='+': 203s sign = drel_runtime.drel_dot(+1,1) 203s 203s elif c=='-': 203s sign = drel_runtime.drel_dot(-1,1) 203s 203s elif c=='x': 203s s[axis,0] = sign 203s 203s elif c=='y': 203s s[axis,1] = sign 203s 203s elif c=='z': 203s s[axis,2] = sign 203s 203s else: 203s if inum==0: 203s m = int( c) 203s 203s if inum==1 and c!='/': 203s print( 'illegal num in symmetry xyz') 203s 203s 203s if inum==2: 203s n = int( c) 203s if n==5: 203s print( 'illegal translation in symmetry xyz') 203s 203s 203s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 203s 203s sign = 1 203s 203s 203s 203s inum = drel_runtime.aug_add(inum,1) 203s 203s 203s 203s 203s 203s SeitzFromJones = s 203s 203s 203s return SeitzFromJones 203s 203s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 203s def Symop (n,t,ciffile): 203s d = drel_runtime.drel_add(t,5) 203s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 203s 203s 203s return Symop 203s 203s Set sub_subject to space_group_symop 203s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 203s def SymEquiv (c,x,ciffile): 203s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 203s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 203s 203s 203s return SymEquiv 203s 203s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 203s def SymLat (s,ciffile): 203s if s[0]==' ': 203s v = StarList([5,5,5]) 203s 203s else: 203s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 203s 203s SymLat = numpy.subtract(v,5) 203s 203s 203s return SymLat 203s 203s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 203s def SymKey (s,ciffile): 203s if s=='.': 203s n = 1 203s 203s else: 203s n = int( s[0]) 203s 203s SymKey = n 203s 203s 203s return SymKey 203s 203s demo_dic0.1.1 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 203s Doing full dictionary initialisation 203s Target id: _axis.vector 203s Target id: _simple_array_axis.vector_convention2 203s Found explicit loop category alias: saa for simple_array_axis 203s Target id: scan_array_data 203s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 203s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 203s 203s 203s 203s Target id: _axis.vector[1] 203s Target id: _axis.vector_convention2 203s Target id: _diffrn_scan_simple.axis_id 203s Found explicit loop category alias: dss for diffrn_scan_simple 203s Target id: _diffrn_scan.number_of_scanned_axes 203s Found explicit loop category alias: ds for diffrn_scan 203s Target id: _diffrn_scan.number_of_detectors 203s Target id: _diffrn_data_frame.key 203s Found explicit loop category alias: ddf for diffrn_data_frame 203s Target id: _full_frame.scan_id 203s Target id: _axis.vector[3] 203s Target id: simple_array_axis 203s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 203s seen_sets = list() 203s seen_axes = list() 203s coupled_sets = list() 203s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 203s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 203s 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 203s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 203s 203s else: 203s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 203s 203s 203s 203s coupled_axes = list() 203s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 203s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 203s 203s 203s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_axis.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 203s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 203s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 203s 203s 203s 203s 203s Target id: _diffrn_scan.frame_id_start 203s Found explicit loop category alias: ds for diffrn_scan 203s Target id: diffrn_scan_frame 203s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 203s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 203s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 203s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 203s 203s 203s 203s Target id: _diffrn_detector.number_of_elements 203s Found explicit loop category alias: dd for diffrn_detector 203s Target id: _full_frame.frame_id 203s Target id: _array_structure_list.id 203s Target id: _axis.offset 203s Target id: _simple_array_axis.offset_convention2 203s Found explicit loop category alias: saa for simple_array_axis 203s Target id: _diffrn_scan_axis.key 203s Target id: _diffrn_detector_element.key 203s Target id: _diffrn_data_frame.detector_element_key 203s Target id: diffrn_scan_simple_frames 203s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 203s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_scan_array_data.scan_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 203s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 203s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 203s 203s 203s 203s 203s Target id: _scan_array_data.array_data 203s Found explicit loop category alias: sad for scan_array_data 203s Set sub_subject to diffrn_scan 203s Set sub_subject to diffrn_scan_frame 203s Set sub_subject to full_frame 203s Set sub_subject to array_data 203s Target id: _array_structure_list_axis.id 203s Target id: _axis.key 203s Target id: _diffrn_detector_monolithic_element.key 203s Target id: _diffrn_scan_frame.key 203s Target id: array_data 203s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 203s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 203s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 203s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 203s 203s 203s 203s 203s Target id: simple_data_axis 203s Set sub_subject to diffrn_scan 203s Set sub_subject to full_frame 203s Set sub_subject to diffrn_scan_simple 203s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 203s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_scan_array_data.scan_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range1 = range(len(ciffile[__pycitems[0]])) 203s for __pi1 in __loop_range1: 203s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 203s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 203s 203s frame_key = StarList([scan_id,one_frame_id]) 203s 203s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 203s 203s maxprec = 0 203s 203s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list.array_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range2 = range(len(ciffile[__pycitems[0]])) 203s for __pi2 in __loop_range2: 203s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 203s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 203s precedence = ciffile["_array_structure_list.precedence"][__pi2] 203s 203s maxprec = max( StarList([maxprec,precedence])) 203s 203s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 203s print('names in cat = %s' % repr(__pyallitems)) 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('names in cat -> %s' % repr(__pycitems)) 203s if len(__pycitems)==0: 203s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 203s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 203s print('After category creation, names in cat ->' + repr(__pycitems)) 203s 203s __loop_range3 = range(len(ciffile[__pycitems[0]])) 203s for __pi3 in __loop_range3: 203s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 203s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 203s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 203s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 203s 203s 203s 203s 203s 203s 203s 203s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 203s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 203s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 203s 203s 203s 203s 203s Target id: _full_frame.id 203s Target id: _axis.vector[2] 203s Target id: _diffrn_scan_simple_frames.id 203s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 203s Target id: _axis.offset_convention2 203s All recursive calls will set allow_defaults to False 203s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 203s Aliases for _diffrn_detector_monolithic_element.key: [] 203s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 203s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 203s Aliases for _diffrn_detector_monolithic.id: [] 203s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 203s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 203s Aliases for _diffrn_detector.number_of_elements: [] 203s Executing function for _diffrn_detector.number_of_elements: 203s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 203s Function passed variables 'adscq210-sn457' 203s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 203s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 203s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 203s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 203s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 203s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 203s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 203s Turning [1] into string 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 203s Set _diffrn_detector.number_of_elements to derived value [1] 203s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s Source dataname set: {'number_of_elements', 'layer_thickness', 'description', 'gain_setting', 'id', 'number_of_axes', 'make', 'diffrn_id'} 203s Target dataname set: {'id'} 203s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 203s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 203s Fixing item order for ['_diffrn_detector_monolithic.id'] 203s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 203s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 203s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 203s Aliases for _diffrn_detector_element.key: [] 203s Executing function for _diffrn_detector_element.key: 203s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 203s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 203s Function passed variables 'element1' 'adscq210-sn457' 203s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 203s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 203s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s Source dataname set: {'key', 'id', 'reference_center_slow', 'detector_id', 'reference_center_fast', 'reference_center_units'} 203s Target dataname set: {'detector_id', 'id', 'key'} 203s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 203s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 203s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 203s Source dataname set: {'id'} 203s Target dataname set: {'detector_id', 'id', 'key'} 203s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 203s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 203s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 203s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 203s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 203s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 203s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 203s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 205s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 205s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 205s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 205s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 205s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 205s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 205s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 205s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 205s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 205s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 205s p,q = ['ADSCQ210-SN457'] 205s [['element1', 'adscq210-sn457']] 205s CIF_CORE3.0.06 is a DDLm dictionary 205s Import mode All applied to following frames 206s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 206s TEMPL_ATTR1.4.08 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 206s COM_VAL1.4.05 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 206s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 206s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 206s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 206s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 206s Doing full dictionary initialisation 206s Target id: _refln.f_meas 206s Target id: _space_group_symop.rt 206s Target id: _model_site.adp_matrix_beta 206s Found explicit loop category alias: m for model_site 206s Set sub_subject to atom_site 206s Set sub_subject to space_group_symop 206s Target id: geom_bond 206s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 206s dmin = ciffile['_geom.bond_distance_min'] 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for i in __loop_range1: 206s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for j in __loop_range2: 206s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 206s continue 206s 206s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 206s 206s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 206s continue 206s 206s 206s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 206s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 206s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 206s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 206s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 206s 206s 206s 206s 206s 206s 206s Target id: _refln.f_calc 206s Target id: _refln.f_squared_calc 206s Target id: _refln.f_squared_meas_su 206s Target id: _diffrn_orient_matrix.ubij 206s Found explicit loop category alias: o for diffrn_orient_matrix 206s Target id: _atom_sites_cartn_transform.mat_23 206s Target id: _diffrn_orient_refln.hkl 206s Found explicit loop category alias: a for diffrn_orient_refln 206s Target id: _geom_hbond.distance_dh 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _cell.convert_uij_to_betaij 206s Found explicit loop category alias: c for cell 206s Target id: _atom_sites_fract_transform.vector 206s Found explicit loop category alias: t for atom_sites_fract_transform 206s Target id: _model_site.adp_eigen_system 206s Target id: _atom_site.tensor_beta 206s Found explicit loop category alias: a for atom_site 206s Target id: _display_colour.rgb 206s Found explicit loop category alias: c for display_colour 206s Target id: _atom_type.radius_contact 206s Target id: _refln.hkl 206s Found explicit loop category alias: r for refln 206s Target id: _atom_site.fract_xyz 206s Found explicit loop category alias: a for atom_site 206s Target id: _diffrn_refln.hkl 206s Found explicit loop category alias: a for diffrn_refln 206s Target id: _refine_ls.r_factor_all 206s Target id: _exptl_crystal_face.hkl 206s Found explicit loop category alias: f for exptl_crystal_face 206s Target id: _atom_sites_cartn_transform.mat_21 206s Target id: _cell.vector_a 206s Target id: _space_group_symop.id 206s Target id: _cell.reciprocal_angle_gamma 206s Found explicit loop category alias: c for cell 206s Target id: _refln.f_squared_meas 206s Target id: _refine_ls.f_calc_precision 206s Target id: _atom_site_aniso.matrix_b 206s Found explicit loop category alias: a for atom_site_aniso 206s Target id: _atom_sites_cartn_transform.mat_33 206s Target id: _refln.f_meas_su 206s Target id: _model_site.type_symbol 206s Target id: _geom_angle.value 206s Found explicit loop category alias: a for geom_angle 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _diffrn_reflns.limit_max 206s Found explicit loop category alias: t for diffrn_reflns 206s Target id: _cell.vector_b 206s Target id: _atom_sites_cartn_transform.mat_32 206s Target id: _cell.vector_c 206s Target id: _reflns.limit_max 206s Found explicit loop category alias: t for reflns 206s Target id: _atom_sites_cartn_transform.matrix 206s Target id: _diffrn_standard_refln.hkl 206s Found explicit loop category alias: d for diffrn_standard_refln 206s Target id: _atom_sites_cartn_transform.mat_12 206s Target id: _atom_type_scat.hi_ang_fox_coeffs 206s Found explicit loop category alias: t for atom_type_scat 206s Target id: _refln.a_calc 206s Target id: _model_site.fract_xyz 206s Found explicit loop category alias: m for model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _exptl_crystal.density_diffrn 206s Target id: _cell.reciprocal_vector_b 206s Found explicit loop category alias: c for cell 206s Target id: _refln.a_meas 206s Target id: _cell.reciprocal_length_c 206s Target id: _space_group_symop.r 206s Target id: _diffrn_reflns_transf_matrix.tij 206s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 206s Target id: _atom_site_aniso.type_symbol 206s Target id: _space_group.multiplicity 206s Target id: _model_site.radius_bond 206s Found explicit loop category alias: m for model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Target id: _cell.reciprocal_vector_a 206s Found explicit loop category alias: c for cell 206s Target id: _space_group.crystal_system 206s Target id: _cell.metric_tensor 206s Found explicit loop category alias: c for cell 206s Target id: _geom_hbond.distance_ha 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _model_site.cartn_xyz 206s Found explicit loop category alias: m for model_site 206s Target id: _space_group_symop.t 206s Target id: _atom_type.key 206s Target id: _cell.volume 206s Found explicit loop category alias: c for cell 206s Target id: _cell.reciprocal_vector_c 206s Found explicit loop category alias: c for cell 206s Target id: _atom_type_scat.dispersion_imag 206s Found explicit loop category alias: q for atom_type_scat 206s Target id: _geom_hbond.distance_da 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _refln.f_complex 206s Found explicit loop category alias: r for refln 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type_scat 206s Target id: _atom_type_scat.dispersion_real 206s Found explicit loop category alias: q for atom_type_scat 206s Target id: _refine_diff.density_max 206s Target id: _atom_sites_cartn_transform.mat_13 206s Target id: _atom_site.type_symbol 206s Target id: _cell.reciprocal_orthogonal_matrix 206s Target id: _atom_sites_fract_transform.matrix 206s Found explicit loop category alias: a for atom_sites_fract_transform 206s Target id: geom_angle 206s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 206s dmin = ciffile['_geom.bond_distance_min'] 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for i in __loop_range1: 206s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for j in __loop_range2: 206s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 206s continue 206s 206s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d1 = numpy.linalg.norm( v1) 206s 206s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 206s continue 206s 206s 206s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 206s 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s __loop_range3 = [a for a in __loop_range3 if a > j] 206s for k in __loop_range3: 206s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 206s continue 206s 206s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d2 = numpy.linalg.norm( v2) 206s 206s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 206s continue 206s 206s 206s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 206s 206s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 206s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 206s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _refine_diff.density_rms 206s Target id: _cell.atomic_mass 206s Target id: _reflns_shell.d_res_limits 206s Found explicit loop category alias: s for reflns_shell 206s Target id: atom_type 206s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 206s typelist = list() 206s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 206s if type not in typelist: 206s typelist = drel_runtime.aug_append(typelist,type) 206s 206s 206s 206s for type in copy(typelist): 206s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 206s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 206s 206s 206s 206s Target id: _refln.intensity_calc 206s Target id: _refine_diff.density_min 206s Target id: _atom_site.site_symmetry_multiplicity 206s Found explicit loop category alias: a for atom_site 206s Target id: _exptl_crystal.colour 206s Target id: _cell_measurement_refln.hkl 206s Found explicit loop category alias: c for cell_measurement_refln 206s Target id: model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 206s atomlist = list() 206s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 206s 206s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 206s 206s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 206s 206s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 206s 206s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 206s 206s 206s molelist = list() 206s dmin = ciffile['_geom.bond_distance_min'] 206s m = 0 206s n = 0 206s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 206s if m1!=0: 206s continue 206s 206s m = drel_runtime.aug_add(m,1) 206s 206s n = drel_runtime.aug_add(n,1) 206s 206s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 206s 206s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 206s 206s while True: 206s connect = "no" 206s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 206s if m2!=m: 206s continue 206s 206s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 206s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range2: 206s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 206s bxyz,tran = Closest( axyz,a2,ciffile) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 206s 206s if d>dmin and d %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 206s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 206s 206s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_model_site.symop"][__pi2]!='1_555': 206s continue 206s 206s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 206s 206s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 206s 206s label = ciffile["_model_site.label"][__pi2] 206s 206s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range3: 206s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 206s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s tran = list( StarList([i,j,k])) 206s bxyz = drel_runtime.drel_add(axyz,tran) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 206s 206s if dradc: 206s continue 206s 206s 206s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 206s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _cell.reciprocal_length_b 206s Target id: _refln.sin_theta_over_lambda 206s Found explicit loop category alias: r for refln 206s Target id: _refln.phase_calc 206s Target id: _atom_sites_cartn_transform.vector 206s Target id: _reflns.limit_min 206s Found explicit loop category alias: t for reflns 206s Target id: _cell.reciprocal_angle_alpha 206s Found explicit loop category alias: c for cell 206s Target id: _space_group_symop.seitz_matrix 206s Target id: _geom_contact.distance 206s Found explicit loop category alias: c for geom_contact 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _cell.reciprocal_metric_tensor 206s Found explicit loop category alias: c for cell 206s Target id: geom_torsion 206s Syntax error at position 1410, line 166778 token =, value = 206s Surrounding text: .atom_site_label_1 = m1.label 206s .atom_site_label_2 *= m2.label 206s .atom_site_label_3 = m3.label 206s 206s Syntax error in method for geom_torsion; leaving as is 206s ("", 'SyntaxError()') 206s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 206s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 206s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 206s tok = call_errorfunc(self.errorfunc, errtoken, self) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 206s r = errorfunc(token) 206s ^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 206s raise SyntaxError 206s None 206s Target id: _exptl_crystal.f_000 206s Target id: _geom_hbond.angle_dha 206s Found explicit loop category alias: a for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _diffrn_reflns.limit_min 206s Found explicit loop category alias: t for diffrn_reflns 206s Target id: _cell.orthogonal_matrix 206s Found explicit loop category alias: c for cell 206s Target id: _atom_sites_cartn_transform.mat_11 206s Target id: _atom_sites_cartn_transform.mat_22 206s Target id: _atom_type.number_in_cell 206s Found explicit loop category alias: t for atom_type 206s Target id: _cell.reciprocal_length_a 206s Target id: _atom_sites_cartn_transform.mat_31 206s Target id: _atom_site.cartn_xyz 206s Found explicit loop category alias: a for atom_site 206s Target id: _atom_type_scat.dispersion 206s Found explicit loop category alias: s for atom_type_scat 206s Target id: _refln.b_meas 206s Target id: _cell.convert_uiso_to_uij 206s Found explicit loop category alias: c for cell 206s Target id: _geom_bond.distance 206s Found explicit loop category alias: b for geom_bond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _cell.reciprocal_angle_beta 206s Found explicit loop category alias: c for cell 206s Target id: _atom_site_aniso.matrix_u 206s Found explicit loop category alias: a for atom_site_aniso 206s Target id: _refln.form_factor_table 206s Found explicit loop category alias: r for refln 206s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 206s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 206s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 206s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 206s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 206s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 206s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 206s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 206s def AtomType (s,ciffile): 206s m = len( s) 206s n = 1 206s 206s if m>1 and s[1] not in '0123456789': 206s n = 2 206s 206s 206s if m>2 and s[2] in '+-': 206s n = 3 206s 206s 206s if m>3 and s[3] in '+-': 206s n = 4 206s 206s 206s AtomType = s[0:n] 206s 206s 206s return AtomType 206s 206s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 206s def Closest (v,w,ciffile): 206s d = numpy.subtract(v,w) 206s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 206s 206s Closest = list( [drel_runtime.drel_add(v,t),t]) 206s 206s 206s return Closest 206s 206s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 206s def SeitzFromJones (j,ciffile): 206s joneschrs = "123456xyz/,+- " 206s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 206s 206s axis = 0 206s 206s sign = 1 206s 206s inum = 0 206s 206s for i in range(0,numpy.subtract(len( j),1)+1,1): 206s c = j[i] 206s if c not in joneschrs: 206s print( 'illegal char in symmetry xyz') 206s 206s 206s if c==' ': 206s continue 206s 206s 206s if c==',': 206s axis = drel_runtime.aug_add(axis,1) 206s inum = 0 206s 206s sign = 1 206s 206s 206s elif c=='+': 206s sign = drel_runtime.drel_dot(+1,1) 206s 206s elif c=='-': 206s sign = drel_runtime.drel_dot(-1,1) 206s 206s elif c=='x': 206s s[axis,0] = sign 206s 206s elif c=='y': 206s s[axis,1] = sign 206s 206s elif c=='z': 206s s[axis,2] = sign 206s 206s else: 206s if inum==0: 206s m = int( c) 206s 206s if inum==1 and c!='/': 206s print( 'illegal num in symmetry xyz') 206s 206s 206s if inum==2: 206s n = int( c) 206s if n==5: 206s print( 'illegal translation in symmetry xyz') 206s 206s 206s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 206s 206s sign = 1 206s 206s 206s 206s inum = drel_runtime.aug_add(inum,1) 206s 206s 206s 206s 206s 206s SeitzFromJones = s 206s 206s 206s return SeitzFromJones 208s . 208s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 208s def Symop (n,t,ciffile): 208s d = drel_runtime.drel_add(t,5) 208s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 208s 208s 208s return Symop 208s 208s Set sub_subject to space_group_symop 208s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 208s def SymEquiv (c,x,ciffile): 208s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 208s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 208s 208s 208s return SymEquiv 208s 208s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 208s def SymLat (s,ciffile): 208s if s[0]==' ': 208s v = StarList([5,5,5]) 208s 208s else: 208s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 208s 208s SymLat = numpy.subtract(v,5) 208s 208s 208s return SymLat 208s 208s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 208s def SymKey (s,ciffile): 208s if s=='.': 208s n = 1 208s 208s else: 208s n = int( s[0]) 208s 208s SymKey = n 208s 208s 208s return SymKey 208s 208s CIF_CORE3.0.06 is a DDLm dictionary 208s Import mode All applied to following frames 208s ['_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_23', '_reflns.limit_l_max', '_geom_contact.site_symmetry_2', '_atom_site.fract_y_su', '_atom_site.fract_z', '_atom_type_scat.cromer_mann_b3', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_21', '_cell_measurement_refln.index_k', '_cell.length_c', '_diffrn_refln.angle_psi', '_geom_torsion.atom_site_label_4', '_atom_sites_cartn_transform.mat_23', '_atom_sites_fract_transform.mat_13', '_diffrn_refln.angle_omega', '_refln.index_l', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.cromer_mann_a4', '_diffrn_standard_refln.index_k', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_geom_torsion.atom_site_label_3', '_atom_type.display_colour', '_diffrn_orient_refln.angle_phi', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_reflns_transf_matrix.32', '_reflns.limit_h_min', '_cell.angle_alpha', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_diffrn_refln.index_h', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_13', '_atom_sites_fract_transform.vec_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.atom_site_label_h', '_atom_site.cartn_z', '_display_colour.blue', '_diffrn_reflns.limit_k_min', '_atom_type.atomic_mass', '_display_colour.red', '_atom_sites_cartn_transform.mat_21', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.site_symmetry_1', '_diffrn_orient_matrix.ub_23', '_atom_sites_fract_transform.vec_2', '_geom_angle.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_33', '_diffrn_orient_refln.angle_chi', '_diffrn_refln.angle_theta', '_atom_site_aniso.b_11_su', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b2', '_atom_type.atomic_number', '_atom_site_aniso.u_12_su', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_site.cartn_y_su', '_atom_site.label_component_4', '_exptl_crystal_face.index_k', '_atom_type_scat.cromer_mann_c', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_space_group.name_h-m_ref', '_diffrn_reflns.limit_l_max', '_atom_type_scat.hi_ang_fox_c2', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_atom_site.label_component_2', '_atom_sites_cartn_transform.mat_12', '_model_site.display_colour', '_atom_type_scat.dispersion_real_cu', '_exptl_crystal_face.diffr_psi', '_geom_hbond.atom_site_label_d', '_display_colour.green', '_cell.angle_gamma_su', '_diffrn_reflns_transf_matrix.22', '_atom_site_aniso.u_23_su', '_atom_site_aniso.b_33_su', '_atom_site_aniso.u_11_su', '_cell.angle_gamma', '_atom_site.fract_y', '_diffrn_source.target', '_diffrn_orient_matrix.ub_31', '_cell.length_c_su', '_geom_angle.atom_site_label_1', '_exptl_crystal_appearance.hue', '_atom_site_aniso.b_23', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_h_max', '_exptl_crystal_face.index_l', '_atom_sites_fract_transform.vec_3', '_geom_torsion.atom_site_label_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_23_su', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_11', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_atom_site.fract_z_su', '_atom_site.cartn_y', '_atom_site.cartn_x', '_refln.index_k', '_atom_site_aniso.u_13_su', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_atom_sites_cartn_transform.mat_13', '_atom_type.electron_count', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.counts_net', '_atom_sites_fract_transform.mat_23', '_cell_measurement_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_h', '_refln.index_h', '_diffrn_refln.index_l', '_diffrn_refln.angle_kappa', '_geom_bond.atom_site_label_1', '_atom_site.label', '_diffrn_orient_refln.index_k', '_cell.length_b_su', '_diffrn_orient_matrix.ub_32', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.index_l', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_cell.length_a', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_11', '_model_site.symop', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_geom_bond.site_symmetry_1', '_atom_site.label_component_5', '_diffrn_standard_refln.index_l', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_atom_sites_fract_transform.mat_32', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_h', '_atom_site_aniso.u_33_su', '_geom_angle.site_symmetry_2', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_22', '_geom_bond.atom_site_label_2', '_diffrn_orient_matrix.ub_13', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_22', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_k_max', '_diffrn_reflns.limit_k_max', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_12', '_atom_type.radius_bond', '_diffrn_reflns_transf_matrix.33', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_21', '_cell.length_a_su', '_atom_site.cartn_z_su', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_12', '_diffrn_orient_matrix.ub_33', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_diffrn_refln.counts_peak', '_cell.length_b', '_diffrn_orient_matrix.ub_22', '_atom_sites_cartn_transform.mat_11', '_display_colour.hue', '_diffrn_reflns_transf_matrix.11', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_site_aniso.b_33', '_atom_sites_cartn_transform.vec_2', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.mat_12', '_reflns.limit_k_min', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_6', '_reflns.limit_h_max', '_cell.angle_beta', '_cell.angle_beta_su'] 208s TEMPL_ATTR1.4.08 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_attr.cif to cached dictionaries 208s COM_VAL1.4.05 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 209s Added file:///tmp/autopkgtest.Epj61O/build.bTz/src/dictionaries/templ_enum.cif to cached dictionaries 209s Loopable cats:['reflns_scale', 'citation_editor', 'refln', 'geom_bond', 'audit_contact_author', 'diffrn_radiation_wavelength', 'diffrn_orient_refln', 'atom_site_aniso', 'diffrn_attenuator', 'publ_author', 'valence_param', 'citation', 'diffrn_scale_group', 'display_colour', 'space_group_generator', 'diffrn_reflns_class', 'publ_body', 'reflns_shell', 'exptl_crystal_face', 'publ_manuscript_incl_extra', 'space_group_symop', 'chemical_conn_atom', 'reflns_class', 'citation_author', 'audit_link', 'publ_contact_author', 'audit_author', 'atom_type_scat', 'diffrn_refln', 'geom_angle', 'atom_site', 'diffrn_standard_refln', 'atom_type', 'model_site', 'chemical_conn_bond', 'space_group_wyckoff', 'cell_measurement_refln', 'geom_contact', 'geom_hbond', 'geom_torsion', 'valence_ref', 'journal_index', 'refine_ls_class'] 209s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 209s Expansion cat/obj values: {('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion']} 209s Keys for categories{'reflns_scale': [['_reflns_scale.group_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_author': [['_publ_author.name']], 'valence_param': [['_valence_param.id']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'display_colour': [['_display_colour.hue']], 'space_group_generator': [['_space_group_generator.key']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'publ_body': [['_publ_body.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'space_group_symop': [['_space_group_symop.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_class': [['_reflns_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_link': [['_audit_link.block_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'refine_ls_class': [['_refine_ls_class.code']]} 209s Doing full dictionary initialisation 209s Target id: _refln.f_meas 209s Target id: _space_group_symop.rt 209s Target id: _model_site.adp_matrix_beta 209s Found explicit loop category alias: m for model_site 209s Set sub_subject to atom_site 209s Set sub_subject to space_group_symop 209s Target id: geom_bond 209s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 209s dmin = ciffile['_geom.bond_distance_min'] 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for i in __loop_range1: 209s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for j in __loop_range2: 209s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 209s continue 209s 209s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 209s 209s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 209s continue 209s 209s 209s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 209s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 209s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 209s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 209s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 209s 209s 209s 209s 209s 209s 209s Target id: _refln.f_calc 209s Target id: _refln.f_squared_calc 209s Target id: _refln.f_squared_meas_su 209s Target id: _diffrn_orient_matrix.ubij 209s Found explicit loop category alias: o for diffrn_orient_matrix 209s Target id: _atom_sites_cartn_transform.mat_23 209s Target id: _diffrn_orient_refln.hkl 209s Found explicit loop category alias: a for diffrn_orient_refln 209s Target id: _geom_hbond.distance_dh 209s Found explicit loop category alias: g for geom_hbond 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _cell.convert_uij_to_betaij 209s Found explicit loop category alias: c for cell 209s Target id: _atom_sites_fract_transform.vector 209s Found explicit loop category alias: t for atom_sites_fract_transform 209s Target id: _model_site.adp_eigen_system 209s Target id: _atom_site.tensor_beta 209s Found explicit loop category alias: a for atom_site 209s Target id: _display_colour.rgb 209s Found explicit loop category alias: c for display_colour 209s Target id: _atom_type.radius_contact 209s Target id: _refln.hkl 209s Found explicit loop category alias: r for refln 209s Target id: _atom_site.fract_xyz 209s Found explicit loop category alias: a for atom_site 209s Target id: _diffrn_refln.hkl 209s Found explicit loop category alias: a for diffrn_refln 209s Target id: _refine_ls.r_factor_all 209s Target id: _exptl_crystal_face.hkl 209s Found explicit loop category alias: f for exptl_crystal_face 209s Target id: _atom_sites_cartn_transform.mat_21 209s Target id: _cell.vector_a 209s Target id: _space_group_symop.id 209s Target id: _cell.reciprocal_angle_gamma 209s Found explicit loop category alias: c for cell 209s Target id: _refln.f_squared_meas 209s Target id: _refine_ls.f_calc_precision 209s Target id: _atom_site_aniso.matrix_b 209s Found explicit loop category alias: a for atom_site_aniso 209s Target id: _atom_sites_cartn_transform.mat_33 209s Target id: _refln.f_meas_su 209s Target id: _model_site.type_symbol 209s Target id: _geom_angle.value 209s Found explicit loop category alias: a for geom_angle 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _diffrn_reflns.limit_max 209s Found explicit loop category alias: t for diffrn_reflns 209s Target id: _cell.vector_b 209s Target id: _atom_sites_cartn_transform.mat_32 209s Target id: _cell.vector_c 209s Target id: _reflns.limit_max 209s Found explicit loop category alias: t for reflns 209s Target id: _atom_sites_cartn_transform.matrix 209s Target id: _diffrn_standard_refln.hkl 209s Found explicit loop category alias: d for diffrn_standard_refln 209s Target id: _atom_sites_cartn_transform.mat_12 209s Target id: _atom_type_scat.hi_ang_fox_coeffs 209s Found explicit loop category alias: t for atom_type_scat 209s Target id: _refln.a_calc 209s Target id: _model_site.fract_xyz 209s Found explicit loop category alias: m for model_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _exptl_crystal.density_diffrn 209s Target id: _cell.reciprocal_vector_b 209s Found explicit loop category alias: c for cell 209s Target id: _refln.a_meas 209s Target id: _cell.reciprocal_length_c 209s Target id: _space_group_symop.r 209s Target id: _diffrn_reflns_transf_matrix.tij 209s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 209s Target id: _atom_site_aniso.type_symbol 209s Target id: _space_group.multiplicity 209s Target id: _model_site.radius_bond 209s Found explicit loop category alias: m for model_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_type 209s Target id: _cell.reciprocal_vector_a 209s Found explicit loop category alias: c for cell 209s Target id: _space_group.crystal_system 209s Target id: _cell.metric_tensor 209s Found explicit loop category alias: c for cell 209s Target id: _geom_hbond.distance_ha 209s Found explicit loop category alias: g for geom_hbond 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _model_site.cartn_xyz 209s Found explicit loop category alias: m for model_site 209s Target id: _space_group_symop.t 209s Target id: _atom_type.key 209s Target id: _cell.volume 209s Found explicit loop category alias: c for cell 209s Target id: _cell.reciprocal_vector_c 209s Found explicit loop category alias: c for cell 209s Target id: _atom_type_scat.dispersion_imag 209s Found explicit loop category alias: q for atom_type_scat 209s Target id: _geom_hbond.distance_da 209s Found explicit loop category alias: g for geom_hbond 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _refln.f_complex 209s Found explicit loop category alias: r for refln 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_type_scat 209s Target id: _atom_type_scat.dispersion_real 209s Found explicit loop category alias: q for atom_type_scat 209s Target id: _refine_diff.density_max 209s Target id: _atom_sites_cartn_transform.mat_13 209s Target id: _atom_site.type_symbol 209s Target id: _cell.reciprocal_orthogonal_matrix 209s Target id: _atom_sites_fract_transform.matrix 209s Found explicit loop category alias: a for atom_sites_fract_transform 209s Target id: geom_angle 209s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 209s dmin = ciffile['_geom.bond_distance_min'] 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for i in __loop_range1: 209s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for j in __loop_range2: 209s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 209s continue 209s 209s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 209s 209s d1 = numpy.linalg.norm( v1) 209s 209s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 209s continue 209s 209s 209s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 209s 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range3 = range(len(ciffile[__pycitems[0]])) 209s __loop_range3 = [a for a in __loop_range3 if a > j] 209s for k in __loop_range3: 209s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 209s continue 209s 209s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 209s 209s d2 = numpy.linalg.norm( v2) 209s 209s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 209s continue 209s 209s 209s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 209s 209s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 209s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 209s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 209s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 209s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 209s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 209s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 209s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 209s 209s 209s 209s 209s 209s 209s 209s 209s Target id: _refine_diff.density_rms 209s Target id: _cell.atomic_mass 209s Target id: _reflns_shell.d_res_limits 209s Found explicit loop category alias: s for reflns_shell 209s Target id: atom_type 209s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 209s typelist = list() 209s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_atom_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 209s if type not in typelist: 209s typelist = drel_runtime.aug_append(typelist,type) 209s 209s 209s 209s for type in copy(typelist): 209s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 209s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 209s 209s 209s 209s Target id: _refln.intensity_calc 209s Target id: _refine_diff.density_min 209s Target id: _atom_site.site_symmetry_multiplicity 209s Found explicit loop category alias: a for atom_site 209s Target id: _exptl_crystal.colour 209s Target id: _cell_measurement_refln.hkl 209s Found explicit loop category alias: c for cell_measurement_refln 209s Target id: model_site 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_type 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_type 209s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 209s atomlist = list() 209s __pyallitems = {'_atom_site_aniso.U_13_su', '_atom_site.site_symmetry_order', '_atom_site.fract_y', '_atom_site_aniso.U_33', '_atom_site.label_component_5', '_atom_site.label_component_1', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site.fract_y_su', '_atom_site.Cartn_xyz', '_atom_site.adp_type', '_atom_site.fract_x_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.Cartn_x_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12', '_atom_site_aniso.B_12', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.disorder_assembly', '_atom_site_aniso.U_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site.fract_x', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_13_su', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv_su', '_atom_site.label_component_3', '_atom_site_aniso.U_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_22_su', '_atom_site.chemical_conn_number', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11', '_atom_site.type_symbol', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_y', '_atom_site_aniso.ratio', '_atom_site.calc_attached_atom', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_z', '_atom_site.tensor_beta', '_atom_site.label_component_2', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_6', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.Cartn_y_su', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_atom_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 209s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 209s 209s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 209s 209s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 209s 209s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 209s 209s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 209s 209s 209s molelist = list() 209s dmin = ciffile['_geom.bond_distance_min'] 209s m = 0 209s n = 0 209s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 209s if m1!=0: 209s continue 209s 209s m = drel_runtime.aug_add(m,1) 209s 209s n = drel_runtime.aug_add(n,1) 209s 209s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 209s 209s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 209s 209s while True: 209s connect = "no" 209s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 209s if m2!=m: 209s continue 209s 209s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 209s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 209s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_space_group_symop.id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for ns in __loop_range2: 209s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 209s bxyz,tran = Closest( axyz,a2,ciffile) 209s 209s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 209s 209s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 209s 209s if d>dmin and d %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 209s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 209s 209s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.index', '_model_site.symop', '_model_site.label', '_model_site.radius_contact', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.display_colour'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_model_site.label'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for __pi2 in __loop_range2: 209s if ciffile["_model_site.symop"][__pi2]!='1_555': 209s continue 209s 209s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 209s 209s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 209s 209s label = ciffile["_model_site.label"][__pi2] 209s 209s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.RT'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_space_group_symop.id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range3 = range(len(ciffile[__pycitems[0]])) 209s for ns in __loop_range3: 209s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 209s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 209s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 209s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 209s tran = list( StarList([i,j,k])) 209s bxyz = drel_runtime.drel_add(axyz,tran) 209s 209s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 209s 209s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 209s 209s if dradc: 209s continue 209s 209s 209s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 209s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 209s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 209s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 209s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 209s 209s 209s 209s 209s 209s 209s 209s 209s 209s 209s 209s 209s Target id: _cell.reciprocal_length_b 209s Target id: _refln.sin_theta_over_lambda 209s Found explicit loop category alias: r for refln 209s Target id: _refln.phase_calc 209s Target id: _atom_sites_cartn_transform.vector 209s Target id: _reflns.limit_min 209s Found explicit loop category alias: t for reflns 209s Target id: _cell.reciprocal_angle_alpha 209s Found explicit loop category alias: c for cell 209s Target id: _space_group_symop.seitz_matrix 209s Target id: _geom_contact.distance 209s Found explicit loop category alias: c for geom_contact 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _cell.reciprocal_metric_tensor 209s Found explicit loop category alias: c for cell 209s Target id: geom_torsion 209s Syntax error at position 1410, line 172832 token =, value = 209s Surrounding text: .atom_site_label_1 = m1.label 209s .atom_site_label_2 *= m2.label 209s .atom_site_label_3 = m3.label 209s 209s Syntax error in method for geom_torsion; leaving as is 209s ("", 'SyntaxError()') 209s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 209s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 209s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 209s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 209s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 209s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 209s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 209s tok = call_errorfunc(self.errorfunc, errtoken, self) 209s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 209s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 209s r = errorfunc(token) 209s ^^^^^^^^^^^^^^^^ 209s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 209s raise SyntaxError 209s None 209s Target id: _exptl_crystal.f_000 209s Target id: _geom_hbond.angle_dha 209s Found explicit loop category alias: a for geom_hbond 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _diffrn_reflns.limit_min 209s Found explicit loop category alias: t for diffrn_reflns 209s Target id: _cell.orthogonal_matrix 209s Found explicit loop category alias: c for cell 209s Target id: _atom_sites_cartn_transform.mat_11 209s Target id: _atom_sites_cartn_transform.mat_22 209s Target id: _atom_type.number_in_cell 209s Found explicit loop category alias: t for atom_type 209s Target id: _cell.reciprocal_length_a 209s Target id: _atom_sites_cartn_transform.mat_31 209s Target id: _atom_site.cartn_xyz 209s Found explicit loop category alias: a for atom_site 209s Target id: _atom_type_scat.dispersion 209s Found explicit loop category alias: s for atom_type_scat 209s Target id: _refln.b_meas 209s Target id: _cell.convert_uiso_to_uij 209s Found explicit loop category alias: c for cell 209s Target id: _geom_bond.distance 209s Found explicit loop category alias: b for geom_bond 209s Found category used as item tag: subscribing 209s Set sub_subject to atom_site 209s Target id: _cell.reciprocal_angle_beta 209s Found explicit loop category alias: c for cell 209s Target id: _atom_site_aniso.matrix_u 209s Found explicit loop category alias: a for atom_site_aniso 209s Target id: _refln.form_factor_table 209s Found explicit loop category alias: r for refln 209s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 209s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 209s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 209s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 209s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 209s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 209s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 209s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 209s def AtomType (s,ciffile): 209s m = len( s) 209s n = 1 209s 209s if m>1 and s[1] not in '0123456789': 209s n = 2 209s 209s 209s if m>2 and s[2] in '+-': 209s n = 3 209s 209s 209s if m>3 and s[3] in '+-': 209s n = 4 209s 209s 209s AtomType = s[0:n] 209s 209s 209s return AtomType 209s 209s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 209s def Closest (v,w,ciffile): 209s d = numpy.subtract(v,w) 209s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 209s 209s Closest = list( [drel_runtime.drel_add(v,t),t]) 209s 209s 209s return Closest 209s 209s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 209s def SeitzFromJones (j,ciffile): 209s joneschrs = "123456xyz/,+- " 209s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 209s 209s axis = 0 209s 209s sign = 1 209s 209s inum = 0 209s 209s for i in range(0,numpy.subtract(len( j),1)+1,1): 209s c = j[i] 209s if c not in joneschrs: 209s print( 'illegal char in symmetry xyz') 209s 209s 209s if c==' ': 209s continue 209s 209s 209s if c==',': 209s axis = drel_runtime.aug_add(axis,1) 209s inum = 0 209s 209s sign = 1 209s 209s 209s elif c=='+': 209s sign = drel_runtime.drel_dot(+1,1) 209s 209s elif c=='-': 209s sign = drel_runtime.drel_dot(-1,1) 209s 209s elif c=='x': 209s s[axis,0] = sign 209s 209s elif c=='y': 209s s[axis,1] = sign 209s 209s elif c=='z': 209s s[axis,2] = sign 209s 209s else: 209s if inum==0: 209s m = int( c) 209s 209s if inum==1 and c!='/': 209s print( 'illegal num in symmetry xyz') 209s 209s 209s if inum==2: 209s n = int( c) 209s if n==5: 209s print( 'illegal translation in symmetry xyz') 209s 209s 209s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 209s 209s sign = 1 209s 209s 209s 209s inum = drel_runtime.aug_add(inum,1) 209s 209s 209s 209s 209s 209s SeitzFromJones = s 209s 209s 209s return SeitzFromJones 209s 209s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 209s def Symop (n,t,ciffile): 209s d = drel_runtime.drel_add(t,5) 209s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 209s 209s 209s return Symop 209s 209s Set sub_subject to space_group_symop 209s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 209s def SymEquiv (c,x,ciffile): 209s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 209s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 209s 209s 209s return SymEquiv 209s 209s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 209s def SymLat (s,ciffile): 209s if s[0]==' ': 209s v = StarList([5,5,5]) 209s 209s else: 209s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 209s 209s SymLat = numpy.subtract(v,5) 209s 209s 209s return SymLat 209s 209s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 209s def SymKey (s,ciffile): 209s if s=='.': 209s n = 1 209s 209s else: 209s n = int( s[0]) 209s 209s SymKey = n 209s 209s 209s return SymKey 209s 209s demo_dic0.1.1 is a DDLm dictionary 209s Import mode All applied to following frames 209s [] 209s Loopable cats:['diffrn_detector_monolithic_element', 'scan_array_data', 'array_structure_list_section', 'array_intensities', 'diffrn_radiation_wavelength', 'diffrn_measurement', 'diffrn_scan', 'goniometer_axis', 'diffrn_refln', 'array_structure_list', 'axis', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame', 'diffrn_detector_element', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'diffrn_scan_frame_monitor', 'diffrn_detector', 'diffrn_scan_simple', 'array_structure_list_axis', 'array_element_size', 'diffrn_scan_simple_frames', 'detector_axis', 'diffrn_data_frame', 'array_data', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic', 'diffrn_detector_axis', 'diffrn_scan_axis'] 209s Expansion list:{} 209s Expansion cat/obj values: {} 209s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_data': [['_array_data.binary_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']]} 209s Doing full dictionary initialisation 209s Target id: _axis.vector 209s Target id: _simple_array_axis.vector_convention2 209s Found explicit loop category alias: saa for simple_array_axis 209s Target id: scan_array_data 209s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 209s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 209s 209s 209s 209s Target id: _axis.vector[1] 209s Target id: _axis.vector_convention2 209s Target id: _diffrn_scan_simple.axis_id 209s Found explicit loop category alias: dss for diffrn_scan_simple 209s Target id: _diffrn_scan.number_of_scanned_axes 209s Found explicit loop category alias: ds for diffrn_scan 209s Target id: _diffrn_scan.number_of_detectors 209s Target id: _diffrn_data_frame.key 209s Found explicit loop category alias: ddf for diffrn_data_frame 209s Target id: _full_frame.scan_id 209s Target id: _axis.vector[3] 209s Target id: simple_array_axis 209s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 209s seen_sets = list() 209s seen_axes = list() 209s coupled_sets = list() 209s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 209s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 209s 209s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 209s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 209s 209s else: 209s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 209s 209s 209s 209s coupled_axes = list() 209s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for __pi2 in __loop_range2: 209s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 209s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 209s 209s 209s __pyallitems = {'_axis.rotation', '_axis.vector', '_axis.rotation_axis', '_axis.vector[3]', '_axis.id', '_axis.equipment_component', '_axis.type', '_axis.vector_convention2', '_axis.offset', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.system', '_axis.offset[3]', '_axis.offset_convention2', '_axis.equipment', '_axis.key', '_axis.offset[2]'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_axis.id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for __pi2 in __loop_range2: 209s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 209s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 209s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 209s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 209s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 209s 209s 209s 209s 209s Target id: _diffrn_scan.frame_id_start 209s Found explicit loop category alias: ds for diffrn_scan 209s Target id: diffrn_scan_frame 209s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 209s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 209s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 209s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 209s 209s 209s 209s Target id: _diffrn_detector.number_of_elements 209s Found explicit loop category alias: dd for diffrn_detector 209s Target id: _full_frame.frame_id 209s Target id: _array_structure_list.id 209s Target id: _axis.offset 209s Target id: _simple_array_axis.offset_convention2 209s Found explicit loop category alias: saa for simple_array_axis 209s Target id: _diffrn_scan_axis.key 209s Target id: _diffrn_detector_element.key 209s Target id: _diffrn_data_frame.detector_element_key 209s Target id: diffrn_scan_simple_frames 209s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 209s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_scan_array_data.scan_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 209s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 209s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 209s 209s 209s 209s 209s Target id: _scan_array_data.array_data 209s Found explicit loop category alias: sad for scan_array_data 209s Set sub_subject to diffrn_scan 209s Set sub_subject to diffrn_scan_frame 209s Set sub_subject to full_frame 209s Set sub_subject to array_data 209s Target id: _array_structure_list_axis.id 209s Target id: _axis.key 209s Target id: _diffrn_detector_monolithic_element.key 209s Target id: _diffrn_scan_frame.key 209s Target id: array_data 209s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 209s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for __pi2 in __loop_range2: 209s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 209s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 209s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 209s 209s 209s 209s 209s Target id: simple_data_axis 209s Set sub_subject to diffrn_scan 209s Set sub_subject to full_frame 209s Set sub_subject to diffrn_scan_simple 209s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 209s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_scan_array_data.scan_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range1 = range(len(ciffile[__pycitems[0]])) 209s for __pi1 in __loop_range1: 209s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 209s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 209s 209s frame_key = StarList([scan_id,one_frame_id]) 209s 209s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 209s 209s maxprec = 0 209s 209s __pyallitems = {'_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_array_structure_list.array_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range2 = range(len(ciffile[__pycitems[0]])) 209s for __pi2 in __loop_range2: 209s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 209s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 209s precedence = ciffile["_array_structure_list.precedence"][__pi2] 209s 209s maxprec = max( StarList([maxprec,precedence])) 209s 209s __pyallitems = {'_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment'} 209s print('names in cat = %s' % repr(__pyallitems)) 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('names in cat -> %s' % repr(__pycitems)) 209s if len(__pycitems)==0: 209s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 209s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 209s print('After category creation, names in cat ->' + repr(__pycitems)) 209s 209s __loop_range3 = range(len(ciffile[__pycitems[0]])) 209s for __pi3 in __loop_range3: 209s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 209s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 209s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 209s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 209s 209s 209s 209s 209s 209s 209s 209s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 209s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 209s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 209s 209s 209s 209s 209s Target id: _full_frame.id 209s Target id: _axis.vector[2] 209s Target id: _diffrn_scan_simple_frames.id 209s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 209s Target id: _axis.offset_convention2 209s All recursive calls will set allow_defaults to False 209s Recursion watch: call stack: ['_detector_axis.id'] 209s Aliases for _detector_axis.id: [] 209s **Now constructing category detector_axis using DDLm attributes** 209s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 209s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 209s Aliases for _axis.key: [] 209s Executing function for _axis.key: 209s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 209s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 209s Function passed variables 'goniometer_phi' 'goniometer' 209s Function passed variables 'source' 'source' 209s Function passed variables 'gravity' 'gravity' 209s Function passed variables 'detector_z' 'detector' 209s Function passed variables 'detector_y' 'detector' 209s Function passed variables 'detector_x' 'detector' 209s Function passed variables 'detector_pitch' 'detector' 209s Function passed variables 'element_x' 'detector' 209s Function passed variables 'element_y' 'detector' 209s Adding _axis.key, found pre-existing names: ['_axis.vector[1]', '_axis.id', '_axis.type', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.equipment', '_axis.vector[2]'] 210s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 210s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 210s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Source dataname set: {'key', 'vector_1', 'offset_3', 'offset_2', 'offset_convention2', 'offset', 'rotation', 'system', 'type', 'depends_on', 'rotation_axis', 'vector_3', 'equipment_component', 'vector_2', 'vector', 'id', 'vector_convention2', 'equipment', 'offset_1'} 210s Target dataname set: {'vector', 'vector_convention2', 'id', 'offset', 'type'} 210s Projecting through following datanames from axis to detector_axis{'vector', 'vector_convention2', 'offset', 'type'} 210s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 210s Aliases for _axis.vector: [] 210s Executing function for _axis.vector: 210s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 210s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 210s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 210s Function passed variables 1.0 0.0 0.0 210s Function passed variables 0.0 0.0 1.0 210s Function passed variables 0.0 -1.0 0.0 210s Function passed variables 0.0 0.0 -1.0 210s Function passed variables 0.0 1.0 0.0 210s Function passed variables 1.0 0.0 0.0 210s Function passed variables 0.0 1.0 0.0 210s Function passed variables 1.0 0.0 0.0 210s Function passed variables 0.0 1.0 0.0 210s Adding _axis.vector, found pre-existing names: ['_axis.vector[1]', '_axis.id', '_axis.type', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.equipment', '_axis.key', '_axis.vector[2]'] 210s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 210s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 210s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 210s Aliases for _axis.vector_convention2: [] 210s Executing function for _axis.vector_convention2: 210s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s Function passed variables array([1., 0., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([0., 0., 1.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([ 0., -1., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([ 0., 0., -1.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([0., 1., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([1., 0., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([0., 1., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([1., 0., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Function passed variables array([0., 1., 0.]) 210s Multiply -1 and 1 210s Multiply -1 and 1 210s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 210s [ 0, 1, 0], 210s [ 0, 0, -1]]) 210s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector', '_axis.vector[1]', '_axis.id', '_axis.type', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.equipment', '_axis.key', '_axis.vector[2]'] 210s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 210s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 210s Aliases for _axis.offset: [] 210s Executing function for _axis.offset: 210s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 210s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 210s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables 0.0 0.0 0.0 210s Function passed variables -105.108 107.865 0.0 210s Function passed variables 0.0 0.0 0.0 210s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.vector[1]', '_axis.id', '_axis.type', '_axis.vector_convention2', '_axis.vector[3]', '_axis.depends_on', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.equipment', '_axis.key', '_axis.vector[2]'] 210s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 210s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 210s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 210s Adding _detector_axis.id, found pre-existing names: [] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 210s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 210s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2']}. 210s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector'] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.offset']} 210s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector', '_detector_axis.offset'] 210s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 210s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.offset', '_detector_axis.type']} 210s Fixing item order for ['_detector_axis.id'] 210s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation']} 210s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 210s DDL_DIC3.11.05 is a DDLm dictionary 210s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 210s Expansion list:{} 210s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]}......... 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s New name: _external_cat.junkjunk 211s New name: _some_other_cat.more_junk 211s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 211s DDL_DIC3.11.05 is a DDLm dictionary 211s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]}....... 212s DDL_DIC3.11.08 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s New name: _external_cat.junkjunk 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s New name: _description.junkjunk 212s Real name for new definition is _description.junkjunk 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s New name: _description.junkjunk 212s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 212s Writing DDL_DIC, 212s All blocks output. 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 212s DDL_DIC3.11.05 is a DDLm dictionary 212s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]}.../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 212s self.setUp() 212s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s ............../tmp/autopkgtest.Epj61O/build.bTz/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 213s cif_as_text = open('tests/test.cif','r').read() 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s .....6:17: Trying to find one of data_value_1, start_sc_line 213s > _item_3 [can_have_bracket_here_if_1.0] 213s > ^ 213s ....6:17: Trying to find one of data_value_1, start_sc_line 213s > _item_3 [can_have_bracket_here_if_1.0] 213s > ^ 213s ................................./tmp/autopkgtest.Epj61O/build.bTz/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 213s open(self.testfile,"w").write(self.cf.WriteOut()) 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s ./tmp/autopkgtest.Epj61O/build.bTz/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 213s open(self.testfile,"w").write(self.cf.WriteOut()) 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s ./tmp/autopkgtest.Epj61O/build.bTz/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 213s open(self.testfile,"w").write(self.cf.WriteOut()) 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 213s > _item_1 ''' ''' ''' 213s > ^ 213s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 213s > _item_1 """ """ """ 213s > ^ 213s ./tmp/autopkgtest.Epj61O/build.bTz/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 213s s = open("tests/cif_template.cif","r").read() 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 213s template_string = open(template_file).read() 213s ResourceWarning: Enable tracemalloc to get the object allocation traceback 213s 213s DDL_DIC3.11.05 is a DDLm dictionary 213s Loopable cats:['alias', 'method', 'dictionary_xref', 'dictionary_valid', 'category_key', 'enumeration_set', 'enumeration_default', 'dictionary_audit', 'description_example'] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{'alias': [['_alias.definition_id']], 'method': [['_method.purpose']], 'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']]} 213s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 213s WARNING: ValidCifFile will be removed in the next release. 213s anbf_novel1.0 is a DDL1 dictionary 213s 1 invalid items found 213s 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 213s Writing Testblock, 213s All blocks output. 213s Writing tough_one, 213s Found line folded string for prefixing... 213s All blocks output. 213s Found prefix CIF:> 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Testblock, 213s All blocks output. 213s Writing Test, 213s All blocks output. 213s 213s loop_ 213s _Item_Name_1 213s _item_name#2 213s _item_%$#3 213s 1 'hello' 15.462 213s 2 'good_bye' -99.34 213s 3 'a space' 10804 213s 4 '# 4' 0.0001 213s _non_loop_item 'Non loop string item' 213s _number_item 15.65 213s _planet 'Saturn' 213s _satellite 'Titan' 213s _rings 'True' 213s loop_ 213s _ck_1 213s _Ck_2 213s _stuff 213s '1' 'ho' 'Q' 213s '1' 'ho' 'W' 213s '1' 'ho' 'E' 213s '2' 'ho' 'R' 213s '2' 'ho' 'T' 213s '2' 'ho' 'Y' 213s '3' 'ho' 'U' 213s '3' 'ho' 'I' 213s '3' 'ho' 'O' 213s Compound keyed packet: ['2', 'b', 'Y'] 213s Keyed packet: [2, 'good_bye', -99.34] 213s Test pack: [1, 'hello', 15.462] 213s Test pack: [2, 'good_bye', -99.34] 213s Test pack: [3, 'a space', 10804] 213s Test pack: [4, '# 4', 0.0001] 213s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 213s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 213s Before packet removal 213s 213s loop_ 213s _Item_Name_1 213s _item_name#2 213s _item_%$#3 213s 1 'hello' 15.462 213s 2 'good_bye' -99.34 213s 3 'a space' 10804 213s 4 '# 4' 0.0001 213s _non_loop_item 'Non loop string item' 213s _number_item 15.65 213s _planet 'Saturn' 213s _satellite 'Titan' 213s _rings 'True' 213s loop_ 213s _ck_1 213s _Ck_2 213s _stuff 213s '1' 'r' 'Q' 213s '1' 'g' 'W' 213s '1' 'b' 'E' 213s '2' 'r' 'R' 213s '2' 'g' 'T' 213s '2' 'b' 'Y' 213s '3' 'r' 'U' 213s '3' 'g' 'I' 213s '3' 'b' 'O' 213s After packet 3 removal: 213s Keyed packet: [2, 'good_bye', -99.34] 213s Keyed packet: [4, '# 4', 0.0001] 213s After packet removal: 213s 213s loop_ 213s _Item_Name_1 213s _item_name#2 213s _item_%$#3 213s 1 'hello' 15.462 213s 2 'good_bye' -99.34 213s 4 '# 4' 0.0001 213s _non_loop_item 'Non loop string item' 213s _number_item 15.65 213s _planet 'Saturn' 213s _satellite 'Titan' 213s _rings 'True' 213s loop_ 213s _ck_1 213s _Ck_2 213s _stuff 213s '1' 'r' 'Q' 213s '1' 'g' 'W' 213s '1' 'b' 'E' 213s '2' 'r' 'R' 213s '2' 'g' 'T' 213s '2' 'b' 'Y' 213s '3' 'r' 'U' 213s '3' 'g' 'I' 213s '3' 'b' 'O' 213s Writing Toplevel, 213s All blocks output. 213s 213s ########################################################################## 213s # Crystallographic Information Format file 213s # Produced by PyCifRW module 213s # 213s # This is a CIF file. CIF has been adopted by the International 213s # Union of Crystallography as the standard for data archiving and 213s # transmission. 213s # 213s # For information on this file format, follow the CIF links at 213s # http://www.iucr.org 213s ########################################################################## 213s 213s data_Toplevel 213s 213s 213s save_1 213s 213s _s1_item1 b 213s 213s save_ 213s 213s 213s save_12 213s 213s _s12_item1 c 213s 213s save_ 213s 213s 213s save_13 213s 213s _s13_item1 d 213s 213s save_ 213s 213s 213s save_2 213s 213s _s2_item1 f 213s 213s save_ 213s 213s 213s save_21 213s 213s _s21_item1 g 213s 213s save_ 213s 213s 213s save_211 213s 213s _s211_item1 h 213s 213s save_ 213s 213s 213s save_212 213s 213s _s212_item1 i 213s 213s save_ 213s 213s 213s save_22 213s 213s _s22_item1 j 213s 213s save_ 213s 213s 213s save_toplevel 213s 213s _item_1 k 213s 213s save_ 213s 213s _item_1 a 213s _item_2 e 213s Writing testblock, 213s All blocks output. 213s Writing testblock, 213s All blocks output. 213s vector is ['1', '2', '3'] 213s Writing testblock, 213s All blocks output. 213s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 213s next end 1 213s next end 78 213s Start 11, last_end 1 213s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 213s Start 29, last_end 1 213s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 213s next end 1 213s next end 78 213s Start 11, last_end 1 213s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}.. 213s ---------------------------------------------------------------------- 213s Ran 182 tests in 125.268s 213s 213s OK (skipped=1, expected failures=2) 213s 213s Start 29, last_end 1 213s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 213s next end 1 213s next end 78 213s Start 11, last_end 1 213s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 213s Start 29, last_end 1 213s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 213s Writing test, 213s All blocks output. 213s autopkgtest [09:31:38]: test command1: -----------------------] 214s autopkgtest [09:31:39]: test command1: - - - - - - - - - - results - - - - - - - - - - 214s command1 PASS 214s autopkgtest [09:31:39]: test pybuild-autopkgtest: preparing testbed 215s Reading package lists... 215s Building dependency tree... 215s Reading state information... 215s Starting pkgProblemResolver with broken count: 0 215s Starting 2 pkgProblemResolver with broken count: 0 215s Done 216s The following additional packages will be installed: 216s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 216s cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 216s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 216s g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-14 216s gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 216s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 216s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 216s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 216s libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 216s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib libquadmath0 216s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 216s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 216s python3-iniconfig python3-packaging python3-pluggy python3-pytest 216s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 216s zlib1g-dev 216s Suggested packages: 216s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 216s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 216s g++-multilib g++-14-multilib gcc-14-doc gcc-multilib manpages-dev flex bison 216s gdb gcc-doc gcc-14-multilib gdb-x86-64-linux-gnu gettext-doc libasprintf-dev 216s libgettextpo-dev libstdc++-14-doc libtool-doc gfortran | fortran95-compiler 216s gcj-jdk m4-doc libmail-box-perl python3.13-venv python3.13-doc 216s binfmt-support 216s Recommended packages: 216s libarchive-cpio-perl javascript-common libltdl-dev texlive 216s libmail-sendmail-perl 216s The following NEW packages will be installed: 216s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 216s cpp cpp-14 cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 216s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 216s g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-14 216s gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 216s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 216s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 216s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 216s libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 216s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib libquadmath0 216s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 216s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 216s python3-iniconfig python3-packaging python3-pluggy python3-pytest 216s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 216s zlib1g-dev 216s 0 upgraded, 73 newly installed, 0 to remove and 0 not upgraded. 216s Need to get 93.4 MB/93.4 MB of archives. 216s After this operation, 330 MB of additional disk space will be used. 216s Get:1 /tmp/autopkgtest.Epj61O/2-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [804 B] 216s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-minimal amd64 3.13.0-2 [879 kB] 216s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-minimal amd64 3.13.0-2 [2188 kB] 216s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 m4 amd64 1.4.19-4build1 [244 kB] 216s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 autoconf all 2.72-3 [382 kB] 216s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 autotools-dev all 20220109.1 [44.9 kB] 216s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 automake all 1:1.16.5-1.3ubuntu1 [558 kB] 216s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 autopoint all 0.22.5-2 [616 kB] 216s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 libisl23 amd64 0.27-1 [685 kB] 216s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 libmpc3 amd64 1.3.1-1build2 [55.3 kB] 216s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [11.9 MB] 216s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14 amd64 14.2.0-8ubuntu1 [1030 B] 216s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [5452 B] 216s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp amd64 4:14.1.0-2ubuntu1 [22.4 kB] 216s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libcc1-0 amd64 14.2.0-8ubuntu1 [47.6 kB] 216s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libgomp1 amd64 14.2.0-8ubuntu1 [148 kB] 216s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libitm1 amd64 14.2.0-8ubuntu1 [29.1 kB] 216s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 libasan8 amd64 14.2.0-8ubuntu1 [2998 kB] 216s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 liblsan0 amd64 14.2.0-8ubuntu1 [1317 kB] 216s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 libtsan2 amd64 14.2.0-8ubuntu1 [2732 kB] 216s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libubsan1 amd64 14.2.0-8ubuntu1 [1177 kB] 216s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 libhwasan0 amd64 14.2.0-8ubuntu1 [1634 kB] 216s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 libquadmath0 amd64 14.2.0-8ubuntu1 [153 kB] 216s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 libgcc-14-dev amd64 14.2.0-8ubuntu1 [2814 kB] 216s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [23.3 MB] 217s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14 amd64 14.2.0-8ubuntu1 [528 kB] 217s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [1214 B] 217s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc amd64 4:14.1.0-2ubuntu1 [5000 B] 217s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 libstdc++-14-dev amd64 14.2.0-8ubuntu1 [2504 kB] 217s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [13.3 MB] 217s Get:31 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14 amd64 14.2.0-8ubuntu1 [19.9 kB] 217s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [966 B] 217s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 g++ amd64 4:14.1.0-2ubuntu1 [1100 B] 217s Get:34 http://ftpmaster.internal/ubuntu plucky/main amd64 build-essential amd64 12.10ubuntu1 [4928 B] 217s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 217s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 libtool all 2.4.7-7build1 [166 kB] 217s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-autoreconf all 20 [16.1 kB] 217s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 libarchive-zip-perl all 1.68-1 [90.2 kB] 217s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 217s Get:40 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-strip-nondeterminism all 1.14.0-1 [5058 B] 217s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 debugedit amd64 1:5.1-1 [46.9 kB] 217s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 dwz amd64 0.15-1build6 [115 kB] 217s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 gettext amd64 0.22.5-2 [948 kB] 217s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 217s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 po-debconf all 1.0.21+nmu1 [233 kB] 217s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 debhelper all 13.20ubuntu1 [893 kB] 217s Get:47 http://ftpmaster.internal/ubuntu plucky/universe amd64 dh-python all 6.20241024 [112 kB] 217s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 libxpm4 amd64 1:3.5.17-1build2 [36.5 kB] 217s Get:49 http://ftpmaster.internal/ubuntu plucky/universe amd64 iconx amd64 9.5.24a-2 [174 kB] 217s Get:50 http://ftpmaster.internal/ubuntu plucky/main amd64 libexpat1-dev amd64 2.6.2-2 [140 kB] 217s Get:51 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 217s Get:52 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 217s Get:53 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-sphinxdoc all 7.4.7-4 [158 kB] 217s Get:54 http://ftpmaster.internal/ubuntu plucky/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu1 [895 kB] 217s Get:55 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.12-dev amd64 3.12.7-3 [5699 kB] 217s Get:56 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libpython3-dev amd64 3.12.7-1 [10.3 kB] 217s Get:57 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-stdlib amd64 3.13.0-2 [2107 kB] 217s Get:58 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13 amd64 3.13.0-2 [2321 kB] 217s Get:59 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-dev amd64 3.13.0-2 [5488 kB] 217s Get:60 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libpython3-all-dev amd64 3.12.7-1 [916 B] 217s Get:61 http://ftpmaster.internal/ubuntu plucky/universe amd64 pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 217s Get:62 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13 amd64 3.13.0-2 [719 kB] 217s Get:63 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-all amd64 3.12.7-1 [890 B] 217s Get:64 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.12-dev amd64 3.12.7-3 [505 kB] 217s Get:65 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-dev amd64 3.12.7-1 [26.7 kB] 217s Get:66 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-dev amd64 3.13.0-2 [507 kB] 217s Get:67 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 python3-all-dev amd64 3.12.7-1 [914 B] 217s Get:68 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-iniconfig all 1.1.1-2 [6024 B] 217s Get:69 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-packaging all 24.1-1 [41.4 kB] 217s Get:70 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pluggy all 1.5.0-1 [21.0 kB] 217s Get:71 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pytest all 8.3.3-1 [251 kB] 217s Get:72 http://ftpmaster.internal/ubuntu plucky/universe amd64 tex-common all 6.18 [32.8 kB] 217s Get:73 http://ftpmaster.internal/ubuntu plucky/universe amd64 noweb amd64 2.13-1 [654 kB] 217s Fetched 93.4 MB in 1s (92.9 MB/s) 217s Selecting previously unselected package libpython3.13-minimal:amd64. 217s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 76492 files and directories currently installed.) 217s Preparing to unpack .../00-libpython3.13-minimal_3.13.0-2_amd64.deb ... 217s Unpacking libpython3.13-minimal:amd64 (3.13.0-2) ... 217s Selecting previously unselected package python3.13-minimal. 217s Preparing to unpack .../01-python3.13-minimal_3.13.0-2_amd64.deb ... 218s Unpacking python3.13-minimal (3.13.0-2) ... 218s Selecting previously unselected package m4. 218s Preparing to unpack .../02-m4_1.4.19-4build1_amd64.deb ... 218s Unpacking m4 (1.4.19-4build1) ... 218s Selecting previously unselected package autoconf. 218s Preparing to unpack .../03-autoconf_2.72-3_all.deb ... 218s Unpacking autoconf (2.72-3) ... 218s Selecting previously unselected package autotools-dev. 218s Preparing to unpack .../04-autotools-dev_20220109.1_all.deb ... 218s Unpacking autotools-dev (20220109.1) ... 218s Selecting previously unselected package automake. 218s Preparing to unpack .../05-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 218s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 218s Selecting previously unselected package autopoint. 218s Preparing to unpack .../06-autopoint_0.22.5-2_all.deb ... 218s Unpacking autopoint (0.22.5-2) ... 218s Selecting previously unselected package libisl23:amd64. 218s Preparing to unpack .../07-libisl23_0.27-1_amd64.deb ... 218s Unpacking libisl23:amd64 (0.27-1) ... 218s Selecting previously unselected package libmpc3:amd64. 218s Preparing to unpack .../08-libmpc3_1.3.1-1build2_amd64.deb ... 218s Unpacking libmpc3:amd64 (1.3.1-1build2) ... 218s Selecting previously unselected package cpp-14-x86-64-linux-gnu. 218s Preparing to unpack .../09-cpp-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 218s Selecting previously unselected package cpp-14. 218s Preparing to unpack .../10-cpp-14_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 218s Selecting previously unselected package cpp-x86-64-linux-gnu. 218s Preparing to unpack .../11-cpp-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 218s Unpacking cpp-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 218s Selecting previously unselected package cpp. 218s Preparing to unpack .../12-cpp_4%3a14.1.0-2ubuntu1_amd64.deb ... 218s Unpacking cpp (4:14.1.0-2ubuntu1) ... 218s Selecting previously unselected package libcc1-0:amd64. 218s Preparing to unpack .../13-libcc1-0_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking libcc1-0:amd64 (14.2.0-8ubuntu1) ... 218s Selecting previously unselected package libgomp1:amd64. 218s Preparing to unpack .../14-libgomp1_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking libgomp1:amd64 (14.2.0-8ubuntu1) ... 218s Selecting previously unselected package libitm1:amd64. 218s Preparing to unpack .../15-libitm1_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking libitm1:amd64 (14.2.0-8ubuntu1) ... 218s Selecting previously unselected package libasan8:amd64. 218s Preparing to unpack .../16-libasan8_14.2.0-8ubuntu1_amd64.deb ... 218s Unpacking libasan8:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package liblsan0:amd64. 219s Preparing to unpack .../17-liblsan0_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking liblsan0:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package libtsan2:amd64. 219s Preparing to unpack .../18-libtsan2_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking libtsan2:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package libubsan1:amd64. 219s Preparing to unpack .../19-libubsan1_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking libubsan1:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package libhwasan0:amd64. 219s Preparing to unpack .../20-libhwasan0_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking libhwasan0:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package libquadmath0:amd64. 219s Preparing to unpack .../21-libquadmath0_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking libquadmath0:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package libgcc-14-dev:amd64. 219s Preparing to unpack .../22-libgcc-14-dev_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking libgcc-14-dev:amd64 (14.2.0-8ubuntu1) ... 219s Selecting previously unselected package gcc-14-x86-64-linux-gnu. 219s Preparing to unpack .../23-gcc-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 219s Unpacking gcc-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 220s Selecting previously unselected package gcc-14. 220s Preparing to unpack .../24-gcc-14_14.2.0-8ubuntu1_amd64.deb ... 220s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 220s Selecting previously unselected package gcc-x86-64-linux-gnu. 220s Preparing to unpack .../25-gcc-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 220s Unpacking gcc-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 220s Selecting previously unselected package gcc. 220s Preparing to unpack .../26-gcc_4%3a14.1.0-2ubuntu1_amd64.deb ... 220s Unpacking gcc (4:14.1.0-2ubuntu1) ... 220s Selecting previously unselected package libstdc++-14-dev:amd64. 220s Preparing to unpack .../27-libstdc++-14-dev_14.2.0-8ubuntu1_amd64.deb ... 220s Unpacking libstdc++-14-dev:amd64 (14.2.0-8ubuntu1) ... 220s Selecting previously unselected package g++-14-x86-64-linux-gnu. 220s Preparing to unpack .../28-g++-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 220s Unpacking g++-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 220s Selecting previously unselected package g++-14. 220s Preparing to unpack .../29-g++-14_14.2.0-8ubuntu1_amd64.deb ... 220s Unpacking g++-14 (14.2.0-8ubuntu1) ... 220s Selecting previously unselected package g++-x86-64-linux-gnu. 220s Preparing to unpack .../30-g++-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 220s Unpacking g++-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 220s Selecting previously unselected package g++. 220s Preparing to unpack .../31-g++_4%3a14.1.0-2ubuntu1_amd64.deb ... 220s Unpacking g++ (4:14.1.0-2ubuntu1) ... 220s Selecting previously unselected package build-essential. 220s Preparing to unpack .../32-build-essential_12.10ubuntu1_amd64.deb ... 220s Unpacking build-essential (12.10ubuntu1) ... 220s Selecting previously unselected package libdebhelper-perl. 220s Preparing to unpack .../33-libdebhelper-perl_13.20ubuntu1_all.deb ... 220s Unpacking libdebhelper-perl (13.20ubuntu1) ... 220s Selecting previously unselected package libtool. 220s Preparing to unpack .../34-libtool_2.4.7-7build1_all.deb ... 220s Unpacking libtool (2.4.7-7build1) ... 220s Selecting previously unselected package dh-autoreconf. 220s Preparing to unpack .../35-dh-autoreconf_20_all.deb ... 220s Unpacking dh-autoreconf (20) ... 220s Selecting previously unselected package libarchive-zip-perl. 220s Preparing to unpack .../36-libarchive-zip-perl_1.68-1_all.deb ... 220s Unpacking libarchive-zip-perl (1.68-1) ... 220s Selecting previously unselected package libfile-stripnondeterminism-perl. 220s Preparing to unpack .../37-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 220s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 220s Selecting previously unselected package dh-strip-nondeterminism. 220s Preparing to unpack .../38-dh-strip-nondeterminism_1.14.0-1_all.deb ... 220s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 220s Selecting previously unselected package debugedit. 220s Preparing to unpack .../39-debugedit_1%3a5.1-1_amd64.deb ... 220s Unpacking debugedit (1:5.1-1) ... 220s Selecting previously unselected package dwz. 220s Preparing to unpack .../40-dwz_0.15-1build6_amd64.deb ... 220s Unpacking dwz (0.15-1build6) ... 220s Selecting previously unselected package gettext. 220s Preparing to unpack .../41-gettext_0.22.5-2_amd64.deb ... 220s Unpacking gettext (0.22.5-2) ... 221s Selecting previously unselected package intltool-debian. 221s Preparing to unpack .../42-intltool-debian_0.35.0+20060710.6_all.deb ... 221s Unpacking intltool-debian (0.35.0+20060710.6) ... 221s Selecting previously unselected package po-debconf. 221s Preparing to unpack .../43-po-debconf_1.0.21+nmu1_all.deb ... 221s Unpacking po-debconf (1.0.21+nmu1) ... 221s Selecting previously unselected package debhelper. 221s Preparing to unpack .../44-debhelper_13.20ubuntu1_all.deb ... 221s Unpacking debhelper (13.20ubuntu1) ... 221s Selecting previously unselected package dh-python. 221s Preparing to unpack .../45-dh-python_6.20241024_all.deb ... 221s Unpacking dh-python (6.20241024) ... 221s Selecting previously unselected package libxpm4:amd64. 221s Preparing to unpack .../46-libxpm4_1%3a3.5.17-1build2_amd64.deb ... 221s Unpacking libxpm4:amd64 (1:3.5.17-1build2) ... 221s Selecting previously unselected package iconx. 221s Preparing to unpack .../47-iconx_9.5.24a-2_amd64.deb ... 221s Unpacking iconx (9.5.24a-2) ... 221s Selecting previously unselected package libexpat1-dev:amd64. 221s Preparing to unpack .../48-libexpat1-dev_2.6.2-2_amd64.deb ... 221s Unpacking libexpat1-dev:amd64 (2.6.2-2) ... 221s Selecting previously unselected package libjs-jquery. 221s Preparing to unpack .../49-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 221s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 221s Selecting previously unselected package libjs-underscore. 221s Preparing to unpack .../50-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 221s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 221s Selecting previously unselected package libjs-sphinxdoc. 221s Preparing to unpack .../51-libjs-sphinxdoc_7.4.7-4_all.deb ... 221s Unpacking libjs-sphinxdoc (7.4.7-4) ... 221s Selecting previously unselected package zlib1g-dev:amd64. 221s Preparing to unpack .../52-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_amd64.deb ... 221s Unpacking zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 221s Selecting previously unselected package libpython3.12-dev:amd64. 221s Preparing to unpack .../53-libpython3.12-dev_3.12.7-3_amd64.deb ... 221s Unpacking libpython3.12-dev:amd64 (3.12.7-3) ... 221s Selecting previously unselected package libpython3-dev:amd64. 221s Preparing to unpack .../54-libpython3-dev_3.12.7-1_amd64.deb ... 221s Unpacking libpython3-dev:amd64 (3.12.7-1) ... 221s Selecting previously unselected package libpython3.13-stdlib:amd64. 221s Preparing to unpack .../55-libpython3.13-stdlib_3.13.0-2_amd64.deb ... 221s Unpacking libpython3.13-stdlib:amd64 (3.13.0-2) ... 221s Selecting previously unselected package libpython3.13:amd64. 221s Preparing to unpack .../56-libpython3.13_3.13.0-2_amd64.deb ... 221s Unpacking libpython3.13:amd64 (3.13.0-2) ... 221s Selecting previously unselected package libpython3.13-dev:amd64. 222s Preparing to unpack .../57-libpython3.13-dev_3.13.0-2_amd64.deb ... 222s Unpacking libpython3.13-dev:amd64 (3.13.0-2) ... 222s Selecting previously unselected package libpython3-all-dev:amd64. 222s Preparing to unpack .../58-libpython3-all-dev_3.12.7-1_amd64.deb ... 222s Unpacking libpython3-all-dev:amd64 (3.12.7-1) ... 222s Selecting previously unselected package pybuild-plugin-autopkgtest. 222s Preparing to unpack .../59-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 222s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 222s Selecting previously unselected package python3.13. 222s Preparing to unpack .../60-python3.13_3.13.0-2_amd64.deb ... 222s Unpacking python3.13 (3.13.0-2) ... 222s Selecting previously unselected package python3-all. 222s Preparing to unpack .../61-python3-all_3.12.7-1_amd64.deb ... 222s Unpacking python3-all (3.12.7-1) ... 222s Selecting previously unselected package python3.12-dev. 222s Preparing to unpack .../62-python3.12-dev_3.12.7-3_amd64.deb ... 222s Unpacking python3.12-dev (3.12.7-3) ... 222s Selecting previously unselected package python3-dev. 222s Preparing to unpack .../63-python3-dev_3.12.7-1_amd64.deb ... 222s Unpacking python3-dev (3.12.7-1) ... 222s Selecting previously unselected package python3.13-dev. 222s Preparing to unpack .../64-python3.13-dev_3.13.0-2_amd64.deb ... 222s Unpacking python3.13-dev (3.13.0-2) ... 222s Selecting previously unselected package python3-all-dev. 222s Preparing to unpack .../65-python3-all-dev_3.12.7-1_amd64.deb ... 222s Unpacking python3-all-dev (3.12.7-1) ... 222s Selecting previously unselected package python3-iniconfig. 222s Preparing to unpack .../66-python3-iniconfig_1.1.1-2_all.deb ... 222s Unpacking python3-iniconfig (1.1.1-2) ... 222s Selecting previously unselected package python3-packaging. 222s Preparing to unpack .../67-python3-packaging_24.1-1_all.deb ... 222s Unpacking python3-packaging (24.1-1) ... 222s Selecting previously unselected package python3-pluggy. 222s Preparing to unpack .../68-python3-pluggy_1.5.0-1_all.deb ... 222s Unpacking python3-pluggy (1.5.0-1) ... 222s Selecting previously unselected package python3-pytest. 222s Preparing to unpack .../69-python3-pytest_8.3.3-1_all.deb ... 222s Unpacking python3-pytest (8.3.3-1) ... 222s Selecting previously unselected package tex-common. 222s Preparing to unpack .../70-tex-common_6.18_all.deb ... 222s Unpacking tex-common (6.18) ... 222s Selecting previously unselected package noweb. 222s Preparing to unpack .../71-noweb_2.13-1_amd64.deb ... 222s Unpacking noweb (2.13-1) ... 222s Selecting previously unselected package autopkgtest-satdep. 222s Preparing to unpack .../72-2-autopkgtest-satdep.deb ... 222s Unpacking autopkgtest-satdep (0) ... 222s Setting up dh-python (6.20241024) ... 223s Setting up python3-iniconfig (1.1.1-2) ... 223s Setting up libxpm4:amd64 (1:3.5.17-1build2) ... 223s Setting up libarchive-zip-perl (1.68-1) ... 223s Setting up libdebhelper-perl (13.20ubuntu1) ... 223s Setting up m4 (1.4.19-4build1) ... 223s Setting up libgomp1:amd64 (14.2.0-8ubuntu1) ... 223s Setting up libpython3.13-minimal:amd64 (3.13.0-2) ... 223s Setting up tex-common (6.18) ... 223s update-language: texlive-base not installed and configured, doing nothing! 223s Setting up autotools-dev (20220109.1) ... 223s Setting up python3-packaging (24.1-1) ... 224s Setting up libexpat1-dev:amd64 (2.6.2-2) ... 224s Setting up libquadmath0:amd64 (14.2.0-8ubuntu1) ... 224s Setting up libmpc3:amd64 (1.3.1-1build2) ... 224s Setting up autopoint (0.22.5-2) ... 224s Setting up autoconf (2.72-3) ... 224s Setting up python3-pluggy (1.5.0-1) ... 224s Setting up libubsan1:amd64 (14.2.0-8ubuntu1) ... 224s Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 224s Setting up dwz (0.15-1build6) ... 224s Setting up libhwasan0:amd64 (14.2.0-8ubuntu1) ... 224s Setting up libasan8:amd64 (14.2.0-8ubuntu1) ... 224s Setting up debugedit (1:5.1-1) ... 224s Setting up python3.13-minimal (3.13.0-2) ... 225s Setting up iconx (9.5.24a-2) ... 225s Setting up libtsan2:amd64 (14.2.0-8ubuntu1) ... 225s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 225s Setting up libisl23:amd64 (0.27-1) ... 225s Setting up noweb (2.13-1) ... 225s Setting up libpython3.13-stdlib:amd64 (3.13.0-2) ... 225s Setting up libcc1-0:amd64 (14.2.0-8ubuntu1) ... 225s Setting up liblsan0:amd64 (14.2.0-8ubuntu1) ... 225s Setting up libitm1:amd64 (14.2.0-8ubuntu1) ... 225s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 225s Setting up libpython3.13:amd64 (3.13.0-2) ... 225s Setting up automake (1:1.16.5-1.3ubuntu1) ... 225s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 225s Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... 225s Setting up gettext (0.22.5-2) ... 225s Setting up python3.13 (3.13.0-2) ... 227s Setting up python3-pytest (8.3.3-1) ... 227s Setting up python3-all (3.12.7-1) ... 227s Setting up libpython3.12-dev:amd64 (3.12.7-3) ... 227s Setting up intltool-debian (0.35.0+20060710.6) ... 227s Setting up libpython3.13-dev:amd64 (3.13.0-2) ... 227s Setting up python3.12-dev (3.12.7-3) ... 227s Setting up cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 227s Setting up libjs-sphinxdoc (7.4.7-4) ... 227s Setting up cpp-14 (14.2.0-8ubuntu1) ... 227s Setting up dh-strip-nondeterminism (1.14.0-1) ... 227s Setting up libgcc-14-dev:amd64 (14.2.0-8ubuntu1) ... 227s Setting up libstdc++-14-dev:amd64 (14.2.0-8ubuntu1) ... 227s Setting up cpp-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 227s Setting up libpython3-dev:amd64 (3.12.7-1) ... 227s Setting up python3.13-dev (3.13.0-2) ... 227s Setting up po-debconf (1.0.21+nmu1) ... 227s Setting up libpython3-all-dev:amd64 (3.12.7-1) ... 227s Setting up python3-dev (3.12.7-1) ... 227s Setting up cpp (4:14.1.0-2ubuntu1) ... 227s Setting up gcc-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 227s Setting up python3-all-dev (3.12.7-1) ... 227s Setting up gcc-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 227s Setting up gcc-14 (14.2.0-8ubuntu1) ... 227s Setting up g++-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 227s Setting up g++-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 227s Setting up g++-14 (14.2.0-8ubuntu1) ... 227s Setting up libtool (2.4.7-7build1) ... 227s Setting up gcc (4:14.1.0-2ubuntu1) ... 227s Setting up dh-autoreconf (20) ... 227s Setting up g++ (4:14.1.0-2ubuntu1) ... 227s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 227s Setting up build-essential (12.10ubuntu1) ... 227s Setting up debhelper (13.20ubuntu1) ... 227s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 227s Setting up autopkgtest-satdep (0) ... 227s Processing triggers for systemd (256.5-2ubuntu4) ... 227s Processing triggers for man-db (2.12.1-3) ... 229s Processing triggers for install-info (7.1.1-1) ... 229s Processing triggers for libc-bin (2.40-1ubuntu3) ... 232s (Reading database ... 80654 files and directories currently installed.) 232s Removing autopkgtest-satdep (0) ... 233s autopkgtest [09:31:58]: test pybuild-autopkgtest: pybuild-autopkgtest 233s autopkgtest [09:31:58]: test pybuild-autopkgtest: [----------------------- 233s pybuild-autopkgtest 233s I: pybuild base:311: cd /tmp/autopkgtest.Epj61O/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 233s ============================= test session starts ============================== 233s platform linux -- Python 3.13.0, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.13 233s cachedir: .pytest_cache 233s rootdir: /tmp/autopkgtest.Epj61O/autopkgtest_tmp/build 233s plugins: typeguard-4.4.1 234s collecting ... collected 182 items 234s 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness FAILED [ 7%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 234s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 234s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 234s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 234s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 234s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 234s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 234s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 234s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 234s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 234s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 234s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 234s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 234s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 234s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 234s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 234s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 234s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 234s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 234s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 234s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 234s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 234s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 234s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 234s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 234s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 234s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 234s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 234s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 234s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 234s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 234s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 234s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 234s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 234s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 234s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 234s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 234s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 234s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 234s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 234s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 234s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 234s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 234s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 234s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut FAILED [ 31%] 234s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning FAILED [ 32%] 235s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame FAILED [ 32%] 235s TestPyCIFRW.py::FileWriteTestCase::testDupName FAILED [ 33%] 235s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict FAILED [ 34%] 235s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut FAILED [ 34%] 236s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock FAILED [ 35%] 236s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData FAILED [ 35%] 236s TestPyCIFRW.py::FileWriteTestCase::testItemChange FAILED [ 36%] 236s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut FAILED [ 36%] 237s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut FAILED [ 37%] 237s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut FAILED [ 37%] 237s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut FAILED [ 38%] 237s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead FAILED [ 39%] 237s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol FAILED [ 39%] 238s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace FAILED [ 40%] 238s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter FAILED [ 40%] 238s TestPyCIFRW.py::FileWriteTestCase::testStringInOut FAILED [ 41%] 238s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop FAILED [ 41%] 238s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 238s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 239s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray FAILED [ 43%] 239s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop FAILED [ 43%] 239s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 239s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 239s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 239s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 239s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 239s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 239s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 239s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 239s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 239s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 239s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 239s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 239s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 239s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 239s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 239s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 239s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 239s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 239s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 239s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 239s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 239s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 239s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 239s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 239s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 239s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 239s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 239s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 243s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 250s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 254s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 254s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 255s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 255s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 255s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 255s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 255s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 255s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 255s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 256s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 256s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 256s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 256s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 256s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 256s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 257s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 257s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 257s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 257s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 257s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 257s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion FAILED [ 71%] 257s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 257s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 257s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 257s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 258s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 258s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 259s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 260s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 260s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 261s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 262s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 263s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 263s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 264s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 265s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 266s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 266s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 267s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 268s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 268s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 268s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 271s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias FAILED [ 84%] 275s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod FAILED [ 84%] 278s TestPyCIFRW.py::DicEvalTestCase::testCellVolume FAILED [ 85%] 282s TestPyCIFRW.py::DicEvalTestCase::testDensity FAILED [ 85%] 285s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem FAILED [ 86%] 288s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 292s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias FAILED [ 87%] 295s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 298s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 301s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 304s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 306s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 309s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 309s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 312s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 315s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 319s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter FAILED [ 92%] 323s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback FAILED [ 93%] 326s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 329s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 332s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 336s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 340s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 344s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 347s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 350s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 354s TestPyCIFRW.py::DicStructureTestCase::testPullBack FAILED [ 98%] 357s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 362s TestPyCIFRW.py::DicStructureTestCase::testTextFilter FAILED [ 99%] 362s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 362s 362s =================================== FAILURES =================================== 362s ____________________ BasicUtilitiesTestCase.testStringiness ____________________ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s > from . import multiarray 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 362s from . import overrides 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """Implementation of __array_function__ overrides from NEP-18.""" 362s import collections 362s import functools 362s import os 362s 362s from .._utils import set_module 362s from .._utils._inspect import getargspec 362s > from numpy.core._multiarray_umath import ( 362s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 362s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 362s 362s During handling of the above exception, another exception occurred: 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s > from numpy.__config__ import show as show_config 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 362s from numpy.core._multiarray_umath import ( 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s from . import multiarray 362s except ImportError as exc: 362s import sys 362s msg = """ 362s 362s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s 362s Importing the numpy C-extensions failed. This error can happen for 362s many reasons, often due to issues with your setup or how NumPy was 362s installed. 362s 362s We have compiled some common reasons and troubleshooting tips at: 362s 362s https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s 362s Please note and check the following: 362s 362s * The Python version is: Python%d.%d from "%s" 362s * The NumPy version is: "%s" 362s 362s and make sure that they are the versions you expect. 362s Please carefully study the documentation linked above for further help. 362s 362s Original error was: %s 362s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 362s __version__, exc) 362s > raise ImportError(msg) 362s E ImportError: 362s E 362s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s E 362s E Importing the numpy C-extensions failed. This error can happen for 362s E many reasons, often due to issues with your setup or how NumPy was 362s E installed. 362s E 362s E We have compiled some common reasons and troubleshooting tips at: 362s E 362s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s E 362s E Please note and check the following: 362s E 362s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 362s E * The NumPy version is: "1.26.4" 362s E 362s E and make sure that they are the versions you expect. 362s E Please carefully study the documentation linked above for further help. 362s E 362s E Original error was: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 362s 362s The above exception was the direct cause of the following exception: 362s 362s self = 362s 362s def testStringiness(self): 362s """Check that we can detect string-valued items correctly""" 362s > import numpy 362s 362s TestPyCIFRW.py:134: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s from numpy.__config__ import show as show_config 362s except ImportError as e: 362s msg = """Error importing numpy: you should not try to import numpy from 362s its source directory; please exit the numpy source tree, and relaunch 362s your python interpreter from there.""" 362s > raise ImportError(msg) from e 362s E ImportError: Error importing numpy: you should not try to import numpy from 362s E its source directory; please exit the numpy source tree, and relaunch 362s E your python interpreter from there. 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 362s ____________________ FileWriteTestCase.testApostropheInOut _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ______________________ FileWriteTestCase.testBadBeginning ______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testCopySaveFrame ______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ________________________ FileWriteTestCase.testDupName _________________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _______________________ FileWriteTestCase.testEmptyDict ________________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ____________________ FileWriteTestCase.testEmptyStringInOut ____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _______________________ FileWriteTestCase.testFirstBlock _______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ______________________ FileWriteTestCase.testGetLoopData _______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _______________________ FileWriteTestCase.testItemChange _______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ____________________ FileWriteTestCase.testLongStringInOut _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testLoopDataInOut ______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ____________________ FileWriteTestCase.testLoopStringInOut _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ______________________ FileWriteTestCase.testNumberInOut _______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testPermissiveRead _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testPrefixProtocol _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testSemiWhiteSpace _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _____________________ FileWriteTestCase.testStrayCharacter _____________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ______________________ FileWriteTestCase.testStringInOut _______________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s _______________________ FileWriteTestCase.testWrongLoop ________________________ 362s 362s self = 362s 362s def setUp(self): 362s """Write out a file, then read it in again. Non alphabetic ordering to 362s check order preservation and mixed case.""" 362s # fill up the block with stuff 362s items = (('_item_1','Some data'), 362s ('_item_3','34.2332'), 362s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s ('_item_2','Some_underline_data'), 362s ('_item_empty',''), 362s ('_item_quote',"'ABC"), 362s ('_item_apost','"def'), 362s ('_item_sws'," \n "), 362s ('_item_bad_beg',"data_journal"), 362s (('_item_5','_item_7','_item_6'), 362s ([1,2,3,4], 362s ['a','b','c','d'], 362s [5,6,7,8])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s # save block items as well 362s s_items = (('_sitem_1','Some save data'), 362s ('_sitem_2','Some_underline_data'), 362s ('_sitem_3','34.2332'), 362s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 362s (('_sitem_5','_sitem_6','_sitem_7'), 362s ([1,2,3,4], 362s [5,6,7,8], 362s ['a','b','c','d'])), 362s (('_string_1','_string_2'), 362s ([';this string begins with a semicolon', 362s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 362s ';just_any_old_semicolon-starting-string'], 362s ['a string with a final quote"', 362s 'a string with a " and a safe\';', 362s 'a string with a final \'']))) 362s self.cf = CifFile.CifBlock(items) 362s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 362s cif['Testblock'] = self.cf 362s # Add some comments 362s self.save_block = CifFile.CifBlock(s_items) 362s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 362s self.cfs = cif["test_save_frame"] 362s outfile = open('tests/test.cif','w') 362s outfile.write(str(cif)) 362s outfile.close() 362s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 362s self.df = self.ef['testblock'] 362s self.dfs = self.ef["test_save_frame"] 362s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 362s # test passing a stream directly 362s tstream = open('tests/test.cif') 362s > CifFile.CifFile(tstream,scantype="flex") 362s 362s TestPyCIFRW.py:616: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 362s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 362s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 362s proto_star = getattr(parser,"input")(prepared) 362s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 362s _token = self._peek('END', 'data_heading') 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 362s tok = self._scanner.token(self._pos, types) 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 362s self.scan(restrict) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , restrict = ('END', 'data_heading') 362s 362s def interp_scan(self, restrict): 362s """Should scan another token and add it to the list, self.tokens, 362s and add the restriction to self.restrictions""" 362s # Prepare accepted pattern list 362s if restrict: 362s # only patterns in the 'restrict' parameter or in self.ignore 362s # are accepted 362s accepted_patterns=[] 362s > for p_name, p_regexp in self.patterns: 362s E AttributeError: 'Scanner' object has no attribute 'patterns' 362s 362s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 362s ----------------------------- Captured stdout call ----------------------------- 362s Writing Testblock, 362s All blocks output. 362s WARNING: using Python scanner although C scanner requested 362s ______________________ SimpleWriteTestCase.testNumpyArray ______________________ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s > from . import multiarray 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 362s from . import overrides 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """Implementation of __array_function__ overrides from NEP-18.""" 362s import collections 362s import functools 362s import os 362s 362s from .._utils import set_module 362s from .._utils._inspect import getargspec 362s > from numpy.core._multiarray_umath import ( 362s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 362s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 362s 362s During handling of the above exception, another exception occurred: 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s > from numpy.__config__ import show as show_config 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 362s from numpy.core._multiarray_umath import ( 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s from . import multiarray 362s except ImportError as exc: 362s import sys 362s msg = """ 362s 362s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s 362s Importing the numpy C-extensions failed. This error can happen for 362s many reasons, often due to issues with your setup or how NumPy was 362s installed. 362s 362s We have compiled some common reasons and troubleshooting tips at: 362s 362s https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s 362s Please note and check the following: 362s 362s * The Python version is: Python%d.%d from "%s" 362s * The NumPy version is: "%s" 362s 362s and make sure that they are the versions you expect. 362s Please carefully study the documentation linked above for further help. 362s 362s Original error was: %s 362s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 362s __version__, exc) 362s > raise ImportError(msg) 362s E ImportError: 362s E 362s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s E 362s E Importing the numpy C-extensions failed. This error can happen for 362s E many reasons, often due to issues with your setup or how NumPy was 362s E installed. 362s E 362s E We have compiled some common reasons and troubleshooting tips at: 362s E 362s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s E 362s E Please note and check the following: 362s E 362s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 362s E * The NumPy version is: "1.26.4" 362s E 362s E and make sure that they are the versions you expect. 362s E Please carefully study the documentation linked above for further help. 362s E 362s E Original error was: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 362s 362s The above exception was the direct cause of the following exception: 362s 362s self = 362s 362s def testNumpyArray(self): 362s """Check that an array can be output properly""" 362s > import numpy 362s 362s TestPyCIFRW.py:817: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s from numpy.__config__ import show as show_config 362s except ImportError as e: 362s msg = """Error importing numpy: you should not try to import numpy from 362s its source directory; please exit the numpy source tree, and relaunch 362s your python interpreter from there.""" 362s > raise ImportError(msg) from e 362s E ImportError: Error importing numpy: you should not try to import numpy from 362s E its source directory; please exit the numpy source tree, and relaunch 362s E your python interpreter from there. 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 362s ______________________ SimpleWriteTestCase.testNumpyLoop _______________________ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s > from . import multiarray 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 362s from . import overrides 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """Implementation of __array_function__ overrides from NEP-18.""" 362s import collections 362s import functools 362s import os 362s 362s from .._utils import set_module 362s from .._utils._inspect import getargspec 362s > from numpy.core._multiarray_umath import ( 362s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 362s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 362s 362s During handling of the above exception, another exception occurred: 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s > from numpy.__config__ import show as show_config 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 362s from numpy.core._multiarray_umath import ( 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 362s 362s Please note that this module is private. All functions and objects 362s are available in the main ``numpy`` namespace - use that instead. 362s 362s """ 362s 362s import os 362s import warnings 362s 362s from numpy.version import version as __version__ 362s 362s 362s # disables OpenBLAS affinity setting of the main thread that limits 362s # python threads or processes to one core 362s env_added = [] 362s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 362s if envkey not in os.environ: 362s os.environ[envkey] = '1' 362s env_added.append(envkey) 362s 362s try: 362s from . import multiarray 362s except ImportError as exc: 362s import sys 362s msg = """ 362s 362s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s 362s Importing the numpy C-extensions failed. This error can happen for 362s many reasons, often due to issues with your setup or how NumPy was 362s installed. 362s 362s We have compiled some common reasons and troubleshooting tips at: 362s 362s https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s 362s Please note and check the following: 362s 362s * The Python version is: Python%d.%d from "%s" 362s * The NumPy version is: "%s" 362s 362s and make sure that they are the versions you expect. 362s Please carefully study the documentation linked above for further help. 362s 362s Original error was: %s 362s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 362s __version__, exc) 362s > raise ImportError(msg) 362s E ImportError: 362s E 362s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 362s E 362s E Importing the numpy C-extensions failed. This error can happen for 362s E many reasons, often due to issues with your setup or how NumPy was 362s E installed. 362s E 362s E We have compiled some common reasons and troubleshooting tips at: 362s E 362s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 362s E 362s E Please note and check the following: 362s E 362s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 362s E * The NumPy version is: "1.26.4" 362s E 362s E and make sure that they are the versions you expect. 362s E Please carefully study the documentation linked above for further help. 362s E 362s E Original error was: No module named 'numpy.core._multiarray_umath' 362s 362s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 362s 362s The above exception was the direct cause of the following exception: 362s 362s self = 362s 362s def testNumpyLoop(self): 362s """Check that an array in a loop can be output properly""" 362s > import numpy 362s 362s TestPyCIFRW.py:827: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s """ 362s NumPy 362s ===== 362s 362s Provides 362s 1. An array object of arbitrary homogeneous items 362s 2. Fast mathematical operations over arrays 362s 3. Linear Algebra, Fourier Transforms, Random Number Generation 362s 362s How to use the documentation 362s ---------------------------- 362s Documentation is available in two forms: docstrings provided 362s with the code, and a loose standing reference guide, available from 362s `the NumPy homepage `_. 362s 362s We recommend exploring the docstrings using 362s `IPython `_, an advanced Python shell with 362s TAB-completion and introspection capabilities. See below for further 362s instructions. 362s 362s The docstring examples assume that `numpy` has been imported as ``np``:: 362s 362s >>> import numpy as np 362s 362s Code snippets are indicated by three greater-than signs:: 362s 362s >>> x = 42 362s >>> x = x + 1 362s 362s Use the built-in ``help`` function to view a function's docstring:: 362s 362s >>> help(np.sort) 362s ... # doctest: +SKIP 362s 362s For some objects, ``np.info(obj)`` may provide additional help. This is 362s particularly true if you see the line "Help on ufunc object:" at the top 362s of the help() page. Ufuncs are implemented in C, not Python, for speed. 362s The native Python help() does not know how to view their help, but our 362s np.info() function does. 362s 362s To search for documents containing a keyword, do:: 362s 362s >>> np.lookfor('keyword') 362s ... # doctest: +SKIP 362s 362s General-purpose documents like a glossary and help on the basic concepts 362s of numpy are available under the ``doc`` sub-module:: 362s 362s >>> from numpy import doc 362s >>> help(doc) 362s ... # doctest: +SKIP 362s 362s Available subpackages 362s --------------------- 362s lib 362s Basic functions used by several sub-packages. 362s random 362s Core Random Tools 362s linalg 362s Core Linear Algebra Tools 362s fft 362s Core FFT routines 362s polynomial 362s Polynomial tools 362s testing 362s NumPy testing tools 362s distutils 362s Enhancements to distutils with support for 362s Fortran compilers support and more (for Python <= 3.11). 362s 362s Utilities 362s --------- 362s test 362s Run numpy unittests 362s show_config 362s Show numpy build configuration 362s matlib 362s Make everything matrices. 362s __version__ 362s NumPy version string 362s 362s Viewing documentation using IPython 362s ----------------------------------- 362s 362s Start IPython and import `numpy` usually under the alias ``np``: `import 362s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 362s examples into the shell. To see which functions are available in `numpy`, 362s type ``np.`` (where ```` refers to the TAB key), or use 362s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 362s down the list. To view the docstring for a function, use 362s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 362s the source code). 362s 362s Copies vs. in-place operation 362s ----------------------------- 362s Most of the functions in `numpy` return a copy of the array argument 362s (e.g., `np.sort`). In-place versions of these functions are often 362s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 362s Exceptions to this rule are documented. 362s 362s """ 362s import sys 362s import warnings 362s 362s from ._globals import _NoValue, _CopyMode 362s # These exceptions were moved in 1.25 and are hidden from __dir__() 362s from .exceptions import ( 362s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 362s TooHardError, AxisError) 362s 362s 362s # If a version with git hash was stored, use that instead 362s from . import version 362s from .version import __version__ 362s 362s # We first need to detect if we're being called as part of the numpy setup 362s # procedure itself in a reliable manner. 362s try: 362s __NUMPY_SETUP__ 362s except NameError: 362s __NUMPY_SETUP__ = False 362s 362s if __NUMPY_SETUP__: 362s sys.stderr.write('Running from numpy source directory.\n') 362s else: 362s # Allow distributors to run custom init code before importing numpy.core 362s from . import _distributor_init 362s 362s try: 362s from numpy.__config__ import show as show_config 362s except ImportError as e: 362s msg = """Error importing numpy: you should not try to import numpy from 362s its source directory; please exit the numpy source tree, and relaunch 362s your python interpreter from there.""" 362s > raise ImportError(msg) from e 362s E ImportError: Error importing numpy: you should not try to import numpy from 362s E its source directory; please exit the numpy source tree, and relaunch 362s E your python interpreter from there. 362s 362s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 362s ____________________ DDLmValueTestCase.testMatrixConversion ____________________ 362s 362s self = 362s 362s def testMatrixConversion(self): 362s namedef = CifFile.CifBlock() 362s namedef['_type.container'] = 'Matrix' 362s namedef['_type.contents'] = 'Integer' 362s result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) 362s > self.assertTrue(result[1][2] == 6) 362s E AssertionError: False is not true 362s 362s TestPyCIFRW.py:1503: AssertionError 362s _______________________ DicEvalTestCase.testCalcOldAlias _______________________ 362s 362s self = 362s itemname = '_cell_volume' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_cell_volume' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_cell_volume' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_cell_volume' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _cell_volume not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testCalcOldAlias(self): 362s """Test that a calculation is performed for an old dataname""" 362s target = self.fb['_cell.volume'] 362s print("CalcOldAlias target is {!r}".format(target)) 362s del self.fb['_cell.volume'] 362s > self.assertTrue(abs(self.fb['_cell_volume']-float(target))<0.01) 362s 362s TestPyCIFRW.py:1824: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s ciffile = 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :8: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 3570 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s _cell.volume: is_value False provide_value False value '635.3' 362s CalcOldAlias target is '635.3' 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_cell_volume'] 362s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 362s Executing function for _cell.volume: 362s Can't import numerical python, this method may not work 362s ______________________ DicEvalTestCase.testCategoryMethod ______________________ 362s 362s self = 362s itemname = 'model_site' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: 'model_site' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = , key = 'model_site' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = 'model_site' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname model_site not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testCategoryMethod(self): 362s """Test that a category method calculates and updates""" 362s # delete pre-existing values 362s del self.fb['_model_site.adp_eigen_system'] 362s del self.fb["_model_site.label"] 362s del self.fb["_model_site.symop"] 362s self.fb.provide_value = True 362s > result = self.fb['model_site'] 362s 362s TestPyCIFRW.py:1845: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s ciffile = 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :22: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 9624 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['model_site'] 362s Aliases for model_site: [] 362s **Tried pullbacks, obtained for MODEL {} 362s Executing function for model_site: 362s Can't import numerical python, this method may not work 362s names in cat = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_13_su', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.calc_attached_atom', '_atom_site.U_iso_or_equiv_su', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.disorder_group', '_atom_site.U_equiv_geom_mean', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.label_component_5', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site_aniso.B_23_su', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.B_equiv_geom_mean'} 362s names in cat -> ['_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.occupancy', '_atom_site.label', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 362s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 362s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 362s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 362s Executing function for _atom_site.fract_xyz: 362s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 362s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 362s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 362s Function passed variables 0.5505 0.6374 0.1605 362s Can't import numerical python, this method may not work 362s Function passed variables 0.4009 0.5162 0.229 362s Can't import numerical python, this method may not work 362s Function passed variables 0.2501 0.5707 0.6014 362s Can't import numerical python, this method may not work 362s Function passed variables 0.417 0.693 0.4954 362s Can't import numerical python, this method may not work 362s Function passed variables 0.3145 0.6704 0.6425 362s Can't import numerical python, this method may not work 362s Function passed variables 0.2789 0.7488 0.8378 362s Can't import numerical python, this method may not work 362s Function passed variables 0.3417 0.8529 0.8859 362s Can't import numerical python, this method may not work 362s Function passed variables 0.4445 0.8778 0.7425 362s Can't import numerical python, this method may not work 362s Function passed variables 0.4797 0.7975 0.5487 362s Can't import numerical python, this method may not work 362s Function passed variables 0.4549 0.6092 0.2873 362s Can't import numerical python, this method may not work 362s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.fract_x'] 362s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 362s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 362s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 362s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 362s ________________________ DicEvalTestCase.testCellVolume ________________________ 362s 362s self = 362s itemname = '_cell.volume' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_cell.volume' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_cell.volume' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_cell.volume' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _cell.volume not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testCellVolume(self): 362s > self.check_value('_cell.volume') 362s 362s TestPyCIFRW.py:1806: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s TestPyCIFRW.py:1798: in check_value 362s result = self.fb[dataname] 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s ciffile = 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :8: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 15678 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s _cell.volume: is_value False provide_value False value '635.3' 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_cell.volume'] 362s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 362s Executing function for _cell.volume: 362s Can't import numerical python, this method may not work 362s _________________________ DicEvalTestCase.testDensity __________________________ 362s 362s self = 362s itemname = '_exptl_crystal.density_diffrn' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_exptl_crystal.density_diffrn' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_exptl_crystal.density_diffrn' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_exptl_crystal.density_diffrn' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _exptl_crystal.density_diffrn not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testDensity(self): 362s > self.check_value('_exptl_crystal.density_diffrn') 362s 362s TestPyCIFRW.py:1813: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s TestPyCIFRW.py:1798: in check_value 362s result = self.fb[dataname] 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s ciffile = 362s 362s > ??? 362s E UnboundLocalError: cannot access local variable 'numpy' where it is not associated with a value 362s 362s :8: UnboundLocalError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 21732 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 362s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 362s Executing function for _exptl_crystal.density_diffrn: 362s Can't import numerical python, this method may not work 362s _______________________ DicEvalTestCase.testEigenSystem ________________________ 362s 362s self = 362s itemname = '_model_site.adp_matrix_beta' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_model_site.adp_matrix_beta' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_model_site.adp_matrix_beta' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_model_site.adp_matrix_beta' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _model_site.adp_matrix_beta not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testEigenSystem(self): 362s """Test that question marks are seen as missing values""" 362s self.fb.provide_value = True 362s > result = self.fb['_model_site.adp_eigen_system'] 362s 362s TestPyCIFRW.py:1835: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:469: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :19: in pyfunc 362s ??? 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :20: in pyfunc 362s ??? 362s :16: in drel_func 362s ??? 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = , keyvalue = 1 362s cat_id = 'space_group_symop' 362s 362s def GetKeyedSemanticPacket(self,keyvalue,cat_id): 362s """Return a complete packet for category `cat_id` where the 362s category key for the category equals `keyvalue`. This routine 362s will understand any joined loops, so if separate loops in the 362s datafile belong to the 362s same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), 362s the returned `StarPacket` object will contain datanames from 362s both categories.""" 362s target_keys = self.dictionary.cat_key_table[cat_id] 362s target_keys = [k[0] for k in target_keys] #one only in each list 362s p = StarPacket() 362s # set case-sensitivity flag 362s lcase = False 362s if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: 362s lcase = True 362s for cat_key in target_keys: 362s try: 362s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 362s except KeyError: #missing key 362s try: 362s test_key = self[cat_key] #generate key if possible 362s print('Test key is %s' % repr( test_key )) 362s if test_key is not None and\ 362s not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): 362s print('Getting packet for key %s' % repr( keyvalue )) 362s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 362s except: #cannot be generated 362s continue 362s except ValueError: #none/more than one, assume none 362s continue 362s #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) 362s p.merge_packet(extra_packet) 362s # the following attributes used to calculate missing values 362s for keyname in target_keys: 362s if hasattr(p,keyname): 362s p.key = [keyname] 362s break 362s if not hasattr(p,"key"): 362s > raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) 362s E ValueError: No key found for space_group_symop, packet is [] 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:987: ValueError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 27786 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 362s Aliases for _model_site.adp_eigen_system: [] 362s Executing function for _model_site.adp_eigen_system: 362s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 362s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 362s Executing function for _model_site.adp_matrix_beta: 362s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 362s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 362s Function passed variables 'o1' '1_555' 362s Can't import numerical python, this method may not work 362s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 362s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 362s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 362s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 362s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 362s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 362s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 362s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 362s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 362s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 362s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 362s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 362s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 362s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 362s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 362s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 362s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 362s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 362s Executing function for _space_group_symop.id: 362s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 362s Function passed variables 0 362s Can't import numerical python, this method may not work 362s ______________________ DicEvalTestCase.testFullCalcAlias _______________________ 362s 362s self = 362s itemname = '_refln.F_calc' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_refln.f_calc' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_refln.F_calc' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_refln.F_calc' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _refln.F_calc not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_refln.f_complex' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_refln.f_complex' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_refln.f_complex' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_refln.f_complex' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _refln.f_complex not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_refln.form_factor_table' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_refln.form_factor_table' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_refln.form_factor_table' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_refln.form_factor_table' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _refln.form_factor_table not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_refln.sin_theta_over_lambda' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_refln.sin_theta_over_lambda' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_refln.sin_theta_over_lambda' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_refln.sin_theta_over_lambda' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _refln.sin_theta_over_lambda not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_cell.reciprocal_metric_tensor' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_cell.reciprocal_metric_tensor' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_cell.reciprocal_metric_tensor' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_cell.reciprocal_metric_tensor' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _cell.reciprocal_metric_tensor not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testFullCalcAlias(self): 362s """Test that a calculation is performed if dependent datanames 362s have aliased values""" 362s del self.fb_old['_relfn.F_calc'] 362s > result = self.fb_old['_refln.F_calc'] 362s 362s TestPyCIFRW.py:1830: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :17: in pyfunc 362s ??? 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :49: in pyfunc 362s ??? 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :47: in pyfunc 362s ??? 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :20: in pyfunc 362s ??? 362s :16: in drel_func 362s ??? 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s ciffile = 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :8: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 39894 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_refln.F_calc'] 362s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 362s Executing function for _refln.f_calc: 362s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 362s Aliases for _refln.f_complex: [] 362s Executing function for _refln.f_complex: 362s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 362s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 362s Executing function for _refln.hkl: 362s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 362s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 362s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 362s Function passed variables 0 0 3 362s Can't import numerical python, this method may not work 362s Function passed variables 0 1 1 362s Can't import numerical python, this method may not work 362s Function passed variables 1 1 1 362s Can't import numerical python, this method may not work 362s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 362s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 362s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 362s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 362s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 362s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 362s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 362s Executing function for _refln.form_factor_table: 362s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 362s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 362s Executing function for _refln.sin_theta_over_lambda: 362s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 362s Function passed variables [0, 0, 3] 362s Can't import numerical python, this method may not work 362s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 362s Aliases for _cell.reciprocal_metric_tensor: [] 362s Executing function for _cell.reciprocal_metric_tensor: 362s Can't import numerical python, this method may not work 362s ____________________ DicStructureTestCase.testIntegerFilter ____________________ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector_monolithic.id' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector_monolithic.id' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exceptioE: pybuild pybuild:389: test: plugin distutils failed with: exit code=1: cd /tmp/autopkgtest.Epj61O/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 362s I: pybuild base:311: cd /tmp/autopkgtest.Epj61O/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 362s n, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector.number_of_elements' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector.number_of_elements' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testIntegerFilter(self): 362s """Test construction of a block that is filtered from another category""" 362s start_data = self.pullbacksetup() 362s > q = start_data['_diffrn_detector_monolithic.id'] 362s 362s TestPyCIFRW.py:1970: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :36: in pyfunc 362s ??? 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s __w0 = 'adscq210-sn457' 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :27: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 94380 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['diffrn_detector_monolithic', 'diffrn_detector_monolithic_element', 'detector_axis', 'array_intensities', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_refln', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_simple_frames', 'simple_data_axis', 'axis', 'diffrn_scan_axis', 'diffrn_scan_simple', 'array_structure_list_axis', 'diffrn_data_frame', 'simple_array_axis', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'array_data', 'diffrn_detector_axis', 'diffrn_scan', 'array_structure', 'array_structure_list', 'diffrn_radiation_wavelength', 'goniometer_axis'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure': [['_array_structure.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'goniometer_axis': [['_goniometer_axis.id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.vector[3] 362s Target id: _diffrn_scan_axis.key 362s Target id: _axis.offset_convention2 362s Target id: _diffrn_scan_simple.axis_id 362s Found explicit loop category alias: dss for diffrn_scan_simple 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.vector[2] 362s Target id: _axis.key 362s Target id: _diffrn_detector_element.key 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 362s Target id: _simple_array_axis.offset_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _array_structure_list_axis.id 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.axis_set_id', '_array_structure_list.index'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.type', '_axis.key', '_axis.offset', '_axis.id', '_axis.vector_convention2', '_axis.offset[3]', '_axis.offset[2]', '_axis.depends_on', '_axis.vector', '_axis.system', '_axis.offset[1]', '_axis.offset_convention2', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.vector[2]', '_axis.equipment_component'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: _full_frame.id 362s Target id: diffrn_scan_frame 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 362s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 362s 362s 362s 362s Target id: _axis.offset 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: _axis.vector_convention2 362s Target id: array_data 362s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _axis.vector[1] 362s Target id: _array_structure_list.id 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_data_frame.key 362s Found explicit loop category alias: ddf for diffrn_data_frame 362s Target id: _full_frame.frame_id 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _full_frame.scan_id 362s Target id: _diffrn_scan_simple_frames.id 362s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 362s Target id: _axis.vector 362s Target id: _diffrn_data_frame.detector_element_key 362s Target id: _diffrn_scan_frame.key 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 362s Aliases for _diffrn_detector_monolithic.id: [] 362s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 362s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 362s Aliases for _diffrn_detector.number_of_elements: [] 362s Executing function for _diffrn_detector.number_of_elements: 362s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s Function passed variables 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 362s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s ____________________ DicStructureTestCase.testMultiPullback ____________________ 362s 362s self = 362s itemname = '_full_frame.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_full_frame.id' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_full_frame.id' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_full_frame.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _full_frame.id not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector_monolithic_element.key' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector_monolithic_element.key' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector_monolithic_element.key' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic_element.key' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector_monolithic.id' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector_monolithic.id' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector.number_of_elements' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector.number_of_elements' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testMultiPullback(self): 362s """Test that pullbacks with multiple matches work properly""" 362s start_data = self.pullbacksetup() 362s > q = start_data['_full_frame.id'] 362s 362s TestPyCIFRW.py:1961: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :36: in pyfunc 362s ??? 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s __w0 = 'adscq210-sn457' 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :27: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 101101 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['diffrn_detector_monolithic', 'diffrn_detector_monolithic_element', 'detector_axis', 'array_intensities', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_refln', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_simple_frames', 'simple_data_axis', 'axis', 'diffrn_scan_axis', 'diffrn_scan_simple', 'array_structure_list_axis', 'diffrn_data_frame', 'simple_array_axis', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'array_data', 'diffrn_detector_axis', 'diffrn_scan', 'array_structure', 'array_structure_list', 'diffrn_radiation_wavelength', 'goniometer_axis'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure': [['_array_structure.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'goniometer_axis': [['_goniometer_axis.id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.vector[3] 362s Target id: _diffrn_scan_axis.key 362s Target id: _axis.offset_convention2 362s Target id: _diffrn_scan_simple.axis_id 362s Found explicit loop category alias: dss for diffrn_scan_simple 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.vector[2] 362s Target id: _axis.key 362s Target id: _diffrn_detector_element.key 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 362s Target id: _simple_array_axis.offset_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _array_structure_list_axis.id 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.axis_set_id', '_array_structure_list.index'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.type', '_axis.key', '_axis.offset', '_axis.id', '_axis.vector_convention2', '_axis.offset[3]', '_axis.offset[2]', '_axis.depends_on', '_axis.vector', '_axis.system', '_axis.offset[1]', '_axis.offset_convention2', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.vector[2]', '_axis.equipment_component'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: _full_frame.id 362s Target id: diffrn_scan_frame 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 362s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 362s 362s 362s 362s Target id: _axis.offset 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: _axis.vector_convention2 362s Target id: array_data 362s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _axis.vector[1] 362s Target id: _array_structure_list.id 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_data_frame.key 362s Found explicit loop category alias: ddf for diffrn_data_frame 362s Target id: _full_frame.frame_id 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _full_frame.scan_id 362s Target id: _diffrn_scan_simple_frames.id 362s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 362s Target id: _axis.vector 362s Target id: _diffrn_data_frame.detector_element_key 362s Target id: _diffrn_scan_frame.key 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_full_frame.id'] 362s Aliases for _full_frame.id: [] 362s **Now constructing category full_frame using DDLm attributes** 362s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 362s Aliases for _diffrn_data_frame.detector_element_key: [] 362s Executing function for _diffrn_data_frame.detector_element_key: 362s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 362s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 362s Function passed variables 'element1' 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element1' 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element1' 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element1' 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element1' 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id'] 362s _diffrn_data_frame.id: is_value False provide_value False value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 362s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 362s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 362s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 362s Aliases for _diffrn_detector_monolithic_element.key: [] 362s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 362s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 362s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 362s Aliases for _diffrn_detector_monolithic.id: [] 362s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 362s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 362s Aliases for _diffrn_detector.number_of_elements: [] 362s Executing function for _diffrn_detector.number_of_elements: 362s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s Function passed variables 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 362s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s ______________________ DicStructureTestCase.testPullBack _______________________ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic_element.key' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector_monolithic_element.key' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector_monolithic_element.key' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic_element.key' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector_monolithic.id' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector_monolithic.id' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector_monolithic.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_diffrn_detector.number_of_elements' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_diffrn_detector.number_of_elements' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_diffrn_detector.number_of_elements' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testPullBack(self): 362s """Test construction of a category that is pulled back from other categories""" 362s start_data = self.pullbacksetup() 362s > q = start_data['_diffrn_detector_monolithic_element.key'] 362s 362s TestPyCIFRW.py:1952: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 362s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :36: in pyfunc 362s ??? 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s __w0 = 'adscq210-sn457' 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :27: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 158922 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['diffrn_detector_monolithic', 'diffrn_detector_monolithic_element', 'detector_axis', 'array_intensities', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_refln', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_simple_frames', 'simple_data_axis', 'axis', 'diffrn_scan_axis', 'diffrn_scan_simple', 'array_structure_list_axis', 'diffrn_data_frame', 'simple_array_axis', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'array_data', 'diffrn_detector_axis', 'diffrn_scan', 'array_structure', 'array_structure_list', 'diffrn_radiation_wavelength', 'goniometer_axis'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure': [['_array_structure.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'goniometer_axis': [['_goniometer_axis.id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.vector[3] 362s Target id: _diffrn_scan_axis.key 362s Target id: _axis.offset_convention2 362s Target id: _diffrn_scan_simple.axis_id 362s Found explicit loop category alias: dss for diffrn_scan_simple 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.vector[2] 362s Target id: _axis.key 362s Target id: _diffrn_detector_element.key 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 362s Target id: _simple_array_axis.offset_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _array_structure_list_axis.id 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.axis_set_id', '_array_structure_list.index'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.type', '_axis.key', '_axis.offset', '_axis.id', '_axis.vector_convention2', '_axis.offset[3]', '_axis.offset[2]', '_axis.depends_on', '_axis.vector', '_axis.system', '_axis.offset[1]', '_axis.offset_convention2', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.vector[2]', '_axis.equipment_component'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: _full_frame.id 362s Target id: diffrn_scan_frame 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 362s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 362s 362s 362s 362s Target id: _axis.offset 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: _axis.vector_convention2 362s Target id: array_data 362s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _axis.vector[1] 362s Target id: _array_structure_list.id 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_data_frame.key 362s Found explicit loop category alias: ddf for diffrn_data_frame 362s Target id: _full_frame.frame_id 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _full_frame.scan_id 362s Target id: _diffrn_scan_simple_frames.id 362s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 362s Target id: _axis.vector 362s Target id: _diffrn_data_frame.detector_element_key 362s Target id: _diffrn_scan_frame.key 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 362s Aliases for _diffrn_detector_monolithic_element.key: [] 362s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 362s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 362s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 362s Aliases for _diffrn_detector_monolithic.id: [] 362s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 362s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 362s Aliases for _diffrn_detector.number_of_elements: [] 362s Executing function for _diffrn_detector.number_of_elements: 362s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s Function passed variables 'adscq210-sn457' 362s Can't import numerical python, this method may not work 362s names in cat = {'_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'} 362s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 362s _____________________ DicStructureTestCase.testTextFilter ______________________ 362s 362s self = 362s itemname = '_detector_axis.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_detector_axis.id' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_detector_axis.id' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_detector_axis.id' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _detector_axis.id not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s itemname = '_axis.vector_convention2' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s > s,v = self.block[itemname.lower()] 362s E KeyError: '_axis.vector_convention2' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s key = '_axis.vector_convention2' 362s 362s def __getitem__(self,key): 362s if key == "saves": 362s raise StarError("""The saves key is deprecated. Access the save block from 362s the enclosing block collection (e.g. CIF or STAR file object)""") 362s try: 362s > rawitem,is_value = self.GetFullItemValue(key) 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s self = 362s itemname = '_axis.vector_convention2' 362s 362s def GetFullItemValue(self,itemname): 362s """Return the value associated with `itemname`, and a boolean flagging whether 362s (True) or not (False) it is in a form suitable for calculation. False is 362s always returned for strings and `StarList` objects.""" 362s try: 362s s,v = self.block[itemname.lower()] 362s except KeyError: 362s > raise KeyError('Itemname %s not in datablock' % itemname) 362s E KeyError: 'Itemname _axis.vector_convention2 not in datablock' 362s 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 362s 362s During handling of the above exception, another exception occurred: 362s 362s self = 362s 362s def testTextFilter(self): 362s """Test construction of a block that is filtered using a text string""" 362s start_data = self.pullbacksetup() 362s > q = start_data['_detector_axis.id'] 362s 362s TestPyCIFRW.py:1976: 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 362s cat_result = self.construct_category(the_category,cifdata,store_value=True) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1697: in construct_category 362s final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1792: in duplicate_datanames 362s all_data_vals = cifdata[full_from_name] 362s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 362s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 362s result = in_this_func(*args,**kwargs) 362s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 362s result = pyfunc(cifdata) 362s :17: in pyfunc 362s ??? 362s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 362s 362s __w0 = [1.0, 0.0, 0.0] 362s 362s > ??? 362s E NameError: name 'drel_runtime' is not defined 362s 362s :14: NameError 362s ----------------------------- Captured stdout call ----------------------------- 362s CIF_CORE3.0.06 is a DDLm dictionary 362s Import mode All applied to following frames 362s ['_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_cell.angle_gamma', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_min', '_atom_sites_fract_transform.vec_3', '_atom_site.fract_y', '_atom_sites_cartn_transform.mat_22', '_diffrn_reflns_transf_matrix.33', '_geom_bond.atom_site_label_1', '_display_colour.hue', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_13', '_atom_site.fract_y_su', '_atom_site_aniso.u_12_su', '_atom_site.label_component_4', '_diffrn_orient_refln.index_k', '_atom_type_scat.hi_ang_fox_c0', '_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b4', '_atom_site.cartn_z_su', '_reflns.limit_k_min', '_refln.index_k', '_atom_sites_cartn_transform.mat_12', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.u_11_su', '_atom_site_aniso.u_11', '_exptl_crystal_appearance.hue', '_atom_type_scat.dispersion_real_cu', '_atom_site.fract_z', '_geom_hbond.site_symmetry_d', '_atom_type_scat.cromer_mann_b3', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_11_su', '_cell.length_c', '_atom_site.cartn_x', '_cell.angle_gamma_su', '_diffrn_refln.angle_kappa', '_atom_site.label_component_5', '_cell.length_b', '_atom_site.label_component_6', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_reflns.limit_h_min', '_atom_type.atomic_mass', '_geom_contact.atom_site_label_1', '_diffrn_orient_refln.angle_theta', '_atom_site_aniso.b_13_su', '_atom_site_aniso.b_11', '_atom_type.atomic_number', '_geom_contact.atom_site_label_2', '_cell.angle_alpha', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_k_min', '_atom_site.fract_x_su', '_atom_site_aniso.u_13', '_atom_site.cartn_z', '_atom_type_scat.cromer_mann_a2', '_atom_site.label', '_geom_hbond.atom_site_label_d', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_0', '_refln.index_l', '_diffrn_standard_refln.index_k', '_atom_site.label_component_2', '_model_site.symop', '_diffrn_orient_refln.angle_kappa', '_display_colour.red', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_diffrn_orient_refln.index_h', '_atom_site.label_component_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_matrix.ub_31', '_exptl_crystal_face.index_k', '_geom_torsion.site_symmetry_2', '_diffrn_reflns_transf_matrix.31', '_atom_type_scat.cromer_mann_a4', '_atom_sites_fract_transform.mat_12', '_geom_torsion.atom_site_label_1', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_omega', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_x_su', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.cromer_mann_b1', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.13', '_diffrn_reflns_transf_matrix.22', '_atom_type_scat.hi_ang_fox_c1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_atom_type.display_colour', '_geom_torsion.site_symmetry_1', '_cell.length_a_su', '_diffrn_orient_matrix.ub_32', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_diffrn_reflns_transf_matrix.21', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_32', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_a1', '_atom_sites_fract_transform.mat_23', '_diffrn_reflns_transf_matrix.32', '_model_site.display_colour', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_psi', '_cell.length_a', '_exptl_crystal_face.diffr_kappa', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_reflns.limit_l_min', '_diffrn_standard_refln.index_l', '_atom_site_aniso.u_33_su', '_atom_site_aniso.u_23_su', '_geom_hbond.atom_site_label_h', '_atom_type_scat.dispersion_imag_mo', '_atom_site.fract_x', '_atom_site_aniso.b_23', '_geom_angle.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_diffrn_refln.counts_bg_2', '_diffrn_refln.index_h', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.12', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_12', '_atom_site.cartn_y_su', '_atom_site_aniso.u_23', '_display_colour.green', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22', '_refln.index_h', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.index_k', '_diffrn_standard_refln.index_h', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.counts_bg_1', '_atom_site.cartn_y', '_geom_angle.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_cell.length_c_su', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_diffrn_orient_matrix.ub_13', '_geom_hbond.site_symmetry_a', '_diffrn_refln.angle_phi', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_refln.angle_chi', '_reflns.limit_k_max', '_cell.angle_beta', '_diffrn_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_geom_angle.site_symmetry_2', '_cell_measurement_refln.index_l', '_diffrn_orient_refln.index_l', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_13_su', '_atom_site_aniso.u_22_su', '_reflns.limit_l_max', '_exptl_crystal_face.index_h', '_atom_sites_cartn_transform.mat_21', '_geom_torsion.atom_site_label_2', '_atom_sites_cartn_transform.mat_33', '_display_colour.blue', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_psi', '_atom_type.electron_count', '_geom_angle.atom_site_label_3', '_cell.angle_alpha_su', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.mat_11', '_diffrn_refln.counts_peak', '_atom_sites_cartn_transform.mat_31', '_space_group.name_schoenflies', '_atom_site_aniso.u_33', '_space_group.name_h-m_ref', '_atom_type_scat.dispersion_imag_cu', '_diffrn_source.target', '_geom_hbond.atom_site_label_a', '_atom_sites_cartn_transform.vec_3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_diffrn_refln.counts_net', '_exptl_crystal_face.index_l', '_atom_site_aniso.b_33', '_diffrn_orient_refln.angle_chi', '_cell_measurement_refln.index_k', '_geom_torsion.site_symmetry_4'] 362s TEMPL_ATTR1.4.08 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 362s COM_VAL1.4.05 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:[] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{} 362s Added file:///tmp/autopkgtest.Epj61O/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 362s Loopable cats:['model_site', 'geom_hbond', 'publ_manuscript_incl_extra', 'reflns_class', 'display_colour', 'chemical_conn_bond', 'exptl_crystal_face', 'chemical_conn_atom', 'valence_param', 'diffrn_standard_refln', 'journal_index', 'publ_author', 'cell_measurement_refln', 'geom_contact', 'space_group_symop', 'diffrn_attenuator', 'refine_ls_class', 'geom_bond', 'geom_torsion', 'reflns_shell', 'publ_contact_author', 'citation_author', 'diffrn_orient_refln', 'valence_ref', 'citation', 'atom_site', 'audit_author', 'space_group_wyckoff', 'atom_type', 'diffrn_refln', 'space_group_generator', 'publ_body', 'audit_link', 'diffrn_reflns_class', 'reflns_scale', 'diffrn_scale_group', 'audit_contact_author', 'refln', 'atom_site_aniso', 'geom_angle', 'atom_type_scat', 'citation_editor', 'diffrn_radiation_wavelength'] 362s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 362s Expansion cat/obj values: {('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu']} 362s Keys for categories{'model_site': [['_model_site.label', '_model_site.symop']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'valence_param': [['_valence_param.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'journal_index': [['_journal_index.id']], 'publ_author': [['_publ_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'valence_ref': [['_valence_ref.id']], 'citation': [['_citation.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'audit_author': [['_audit_author.name']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_generator': [['_space_group_generator.key']], 'publ_body': [['_publ_body.label']], 'audit_link': [['_audit_link.block_code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 362s Doing full dictionary initialisation 362s Target id: _space_group_symop.r 362s Target id: model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 362s atomlist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 362s 362s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 362s 362s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 362s 362s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 362s 362s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 362s 362s 362s molelist = list() 362s dmin = ciffile['_geom.bond_distance_min'] 362s m = 0 362s n = 0 362s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 362s if m1!=0: 362s continue 362s 362s m = drel_runtime.aug_add(m,1) 362s 362s n = drel_runtime.aug_add(n,1) 362s 362s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 362s 362s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 362s 362s while True: 362s connect = "no" 362s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 362s if m2!=m: 362s continue 362s 362s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 362s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range2: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 362s bxyz,tran = Closest( axyz,a2,ciffile) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 362s 362s if d>dmin and d %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 362s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_model_site.symop"][__pi2]!='1_555': 362s continue 362s 362s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 362s 362s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 362s 362s label = ciffile["_model_site.label"][__pi2] 362s 362s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_space_group_symop.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for ns in __loop_range3: 362s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 362s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 362s tran = list( StarList([i,j,k])) 362s bxyz = drel_runtime.drel_add(axyz,tran) 362s 362s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 362s 362s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 362s 362s if dradc: 362s continue 362s 362s 362s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 362s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 362s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 362s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_fract_transform.vector 362s Found explicit loop category alias: t for atom_sites_fract_transform 362s Target id: _atom_site.cartn_xyz 362s Found explicit loop category alias: a for atom_site 362s Target id: _cell.reciprocal_angle_alpha 362s Found explicit loop category alias: c for cell 362s Target id: _refine_diff.density_rms 362s Target id: _atom_sites_cartn_transform.mat_32 362s Target id: _diffrn_orient_refln.hkl 362s Found explicit loop category alias: a for diffrn_orient_refln 362s Target id: geom_bond 362s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 362s 362s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 362s 362s 362s 362s 362s 362s 362s Target id: _atom_type_scat.dispersion_real 362s Found explicit loop category alias: q for atom_type_scat 362s Target id: _atom_site.tensor_beta 362s Found explicit loop category alias: a for atom_site 362s Target id: geom_torsion 362s Syntax error at position 1410, line 171697 token =, value = 362s Surrounding text: .atom_site_label_1 = m1.label 362s .atom_site_label_2 *= m2.label 362s .atom_site_label_3 = m3.label 362s 362s Syntax error in method for geom_torsion; leaving as is 362s ("", 'SyntaxError()') 362s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 362s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 362s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 362s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 362s tok = call_errorfunc(self.errorfunc, errtoken, self) 362s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 362s r = errorfunc(token) 362s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 362s raise SyntaxError 362s None 362s Target id: _refln.form_factor_table 362s Found explicit loop category alias: r for refln 362s Target id: _atom_type.key 362s Target id: _atom_site_aniso.matrix_b 362s Found explicit loop category alias: a for atom_site_aniso 362s Target id: _model_site.fract_xyz 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _cell.reciprocal_vector_a 362s Found explicit loop category alias: c for cell 362s Target id: _exptl_crystal.colour 362s Target id: _atom_site.site_symmetry_multiplicity 362s Found explicit loop category alias: a for atom_site 362s Target id: _geom_hbond.distance_dh 362s Found explicit loop category alias: g for geom_hbond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: atom_type 362s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 362s typelist = list() 362s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.U_12', '_atom_site_aniso.B_33', '_atom_site.B_iso_or_equiv_su', '_atom_site.refinement_flags_adp', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site.occupancy', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_0', '_atom_site_aniso.B_11_su', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site_aniso.U_33', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_4', '_atom_site_aniso.B_23_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site.fract_x', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_23', '_atom_site.refinement_flags', '_atom_site_aniso.U_13_su', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site_aniso.B_22_su', '_atom_site.chemical_conn_number', '_atom_site.U_iso_or_equiv_su', '_atom_site.fract_z', '_atom_site_aniso.B_33_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site.restraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site.calc_flag', '_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site.label_component_5', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site.disorder_assembly', '_atom_site.Cartn_x', '_atom_site.fract_z_su', '_atom_site.label_component_3', '_atom_site.fract_xyz', '_atom_site.description', '_atom_site_aniso.matrix_B', '_atom_site.B_equiv_geom_mean'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_atom_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 362s if type not in typelist: 362s typelist = drel_runtime.aug_append(typelist,type) 362s 362s 362s 362s for type in copy(typelist): 362s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 362s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 362s 362s 362s 362s Target id: _refln.f_meas_su 362s Target id: _cell.volume 362s Found explicit loop category alias: c for cell 362s Target id: _geom_contact.distance 362s Found explicit loop category alias: c for geom_contact 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Target id: _atom_type.radius_contact 362s Target id: _exptl_crystal_face.hkl 362s Found explicit loop category alias: f for exptl_crystal_face 362s Target id: _reflns.limit_max 362s Found explicit loop category alias: t for reflns 362s Target id: _atom_sites_cartn_transform.matrix 362s Target id: _refln.b_meas 362s Target id: _model_site.type_symbol 362s Target id: _reflns_shell.d_res_limits 362s Found explicit loop category alias: s for reflns_shell 362s Target id: _refln.b_calc 362s Target id: _cell.atomic_mass 362s Target id: _refln.f_squared_calc 362s Target id: _model_site.adp_eigen_system 362s Target id: _cell.vector_a 362s Target id: _model_site.radius_bond 362s Found explicit loop category alias: m for model_site 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type 362s Target id: _refine_ls.f_calc_precision 362s Target id: _cell.reciprocal_angle_gamma 362s Found explicit loop category alias: c for cell 362s Target id: _space_group_symop.seitz_matrix 362s Target id: _atom_sites_cartn_transform.mat_21 362s Target id: _atom_sites_cartn_transform.mat_33 362s Target id: _cell.reciprocal_vector_b 362s Found explicit loop category alias: c for cell 362s Target id: _refln.f_complex 362s Found explicit loop category alias: r for refln 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_type_scat 362s Target id: _diffrn_refln.hkl 362s Found explicit loop category alias: a for diffrn_refln 362s Target id: _refln.f_calc 362s Target id: _refln.phase_calc 362s Target id: _atom_site_aniso.type_symbol 362s Target id: _atom_sites_cartn_transform.mat_13 362s Target id: _atom_type_scat.cromer_mann_coeffs 362s Found explicit loop category alias: t for atom_type_scat 362s Target id: _atom_sites_cartn_transform.mat_11 362s Target id: geom_angle 362s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 362s dmin = ciffile['_geom.bond_distance_min'] 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for i in __loop_range1: 362s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for j in __loop_range2: 362s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 362s continue 362s 362s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d1 = numpy.linalg.norm( v1) 362s 362s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 362s continue 362s 362s 362s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 362s 362s __pyallitems = {'_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.index', '_model_site.symop', '_model_site.mole_index', '_model_site.label', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_bond'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_model_site.label'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s __loop_range3 = [a for a in __loop_range3 if a > j] 362s for k in __loop_range3: 362s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 362s continue 362s 362s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 362s 362s d2 = numpy.linalg.norm( v2) 362s 362s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 362s continue 362s 362s 362s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 362s 362s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 362s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 362s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 362s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 362s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 362s 362s 362s 362s 362s 362s 362s 362s 362s Target id: _atom_sites_cartn_transform.mat_31 362s Target id: _cell.orthogonal_matrix 362s Found explicit loop category alias: c for cell 362s Target id: _refln.a_calc 362s Target id: _atom_type.number_in_cell 362s Found explicit loop category alias: t for atom_type 362s Target id: _refine_ls.r_factor_all 362s Target id: _refln.f_meas 362s Target id: _cell.reciprocal_orthogonal_matrix 362s Target id: _diffrn_reflns.limit_min 362s Found explicit loop category alias: t for diffrn_reflns 362s Target id: _exptl_crystal.density_diffrn 362s Target id: _refine_diff.density_min 362s Target id: _geom_bond.distance 362s Found explicit loop category alias: b for geom_bond 362s Found category used as item tag: subscribing 362s Set sub_subject to atom_site 362s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 362s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 362s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 362s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 362s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 362s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 362s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 362s Set sub_subject to space_group_symop 362s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 362s def SymEquiv (c,x,ciffile): 362s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 362s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 362s 362s 362s return SymEquiv 362s 362s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 362s def SeitzFromJones (j,ciffile): 362s joneschrs = "123456xyz/,+- " 362s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 362s 362s axis = 0 362s 362s sign = 1 362s 362s inum = 0 362s 362s for i in range(0,numpy.subtract(len( j),1)+1,1): 362s c = j[i] 362s if c not in joneschrs: 362s print( 'illegal char in symmetry xyz') 362s 362s 362s if c==' ': 362s continue 362s 362s 362s if c==',': 362s axis = drel_runtime.aug_add(axis,1) 362s inum = 0 362s 362s sign = 1 362s 362s 362s elif c=='+': 362s sign = drel_runtime.drel_dot(+1,1) 362s 362s elif c=='-': 362s sign = drel_runtime.drel_dot(-1,1) 362s 362s elif c=='x': 362s s[axis,0] = sign 362s 362s elif c=='y': 362s s[axis,1] = sign 362s 362s elif c=='z': 362s s[axis,2] = sign 362s 362s else: 362s if inum==0: 362s m = int( c) 362s 362s if inum==1 and c!='/': 362s print( 'illegal num in symmetry xyz') 362s 362s 362s if inum==2: 362s n = int( c) 362s if n==5: 362s print( 'illegal translation in symmetry xyz') 362s 362s 362s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 362s 362s sign = 1 362s 362s 362s 362s inum = drel_runtime.aug_add(inum,1) 362s 362s 362s 362s 362s 362s SeitzFromJones = s 362s 362s 362s return SeitzFromJones 362s 362s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 362s def SymLat (s,ciffile): 362s if s[0]==' ': 362s v = StarList([5,5,5]) 362s 362s else: 362s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 362s 362s SymLat = numpy.subtract(v,5) 362s 362s 362s return SymLat 362s 362s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 362s def Symop (n,t,ciffile): 362s d = drel_runtime.drel_add(t,5) 362s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 362s 362s 362s return Symop 362s 362s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 362s def Closest (v,w,ciffile): 362s d = numpy.subtract(v,w) 362s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 362s 362s Closest = list( [drel_runtime.drel_add(v,t),t]) 362s 362s 362s return Closest 362s 362s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 362s def AtomType (s,ciffile): 362s m = len( s) 362s n = 1 362s 362s if m>1 and s[1] not in '0123456789': 362s n = 2 362s 362s 362s if m>2 and s[2] in '+-': 362s n = 3 362s 362s 362s if m>3 and s[3] in '+-': 362s n = 4 362s 362s 362s AtomType = s[0:n] 362s 362s 362s return AtomType 362s 362s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 362s def SymKey (s,ciffile): 362s if s=='.': 362s n = 1 362s 362s else: 362s n = int( s[0]) 362s 362s SymKey = n 362s 362s 362s return SymKey 362s 362s demo_dic0.1.1 is a DDLm dictionary 362s Import mode All applied to following frames 362s [] 362s Loopable cats:['diffrn_detector_monolithic', 'diffrn_detector_monolithic_element', 'detector_axis', 'array_intensities', 'diffrn_scan_frame_monitor', 'diffrn_measurement', 'diffrn_refln', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_simple_frames', 'simple_data_axis', 'axis', 'diffrn_scan_axis', 'diffrn_scan_simple', 'array_structure_list_axis', 'diffrn_data_frame', 'simple_array_axis', 'full_frame', 'diffrn_radiation', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_scan_frame', 'diffrn_detector', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'array_data', 'diffrn_detector_axis', 'diffrn_scan', 'array_structure', 'array_structure_list', 'diffrn_radiation_wavelength', 'goniometer_axis'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'detector_axis': [['_detector_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure': [['_array_structure.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'goniometer_axis': [['_goniometer_axis.id']]} 362s Doing full dictionary initialisation 362s Target id: _axis.vector[3] 362s Target id: _diffrn_scan_axis.key 362s Target id: _axis.offset_convention2 362s Target id: _diffrn_scan_simple.axis_id 362s Found explicit loop category alias: dss for diffrn_scan_simple 362s Target id: _simple_array_axis.vector_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: _axis.vector[2] 362s Target id: _axis.key 362s Target id: _diffrn_detector_element.key 362s Target id: scan_array_data 362s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 362s 362s 362s 362s Target id: _simple_array_axis.offset_convention2 362s Found explicit loop category alias: saa for simple_array_axis 362s Target id: diffrn_scan_simple_frames 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 362s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 362s 362s 362s 362s 362s Target id: _array_structure_list_axis.id 362s Target id: simple_data_axis 362s Set sub_subject to diffrn_scan 362s Set sub_subject to full_frame 362s Set sub_subject to diffrn_scan_simple 362s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 362s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_scan_array_data.scan_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 362s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 362s 362s frame_key = StarList([scan_id,one_frame_id]) 362s 362s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 362s 362s maxprec = 0 362s 362s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_section_id', '_array_structure_list.precedence', '_array_structure_list.id', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.axis_set_id', '_array_structure_list.index'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list.array_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 362s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 362s precedence = ciffile["_array_structure_list.precedence"][__pi2] 362s 362s maxprec = max( StarList([maxprec,precedence])) 362s 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range3 = range(len(ciffile[__pycitems[0]])) 362s for __pi3 in __loop_range3: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 362s 362s 362s 362s 362s 362s 362s 362s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 362s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 362s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 362s 362s 362s 362s 362s Target id: simple_array_axis 362s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 362s seen_sets = list() 362s seen_axes = list() 362s coupled_sets = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range1 = range(len(ciffile[__pycitems[0]])) 362s for __pi1 in __loop_range1: 362s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 362s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 362s 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 362s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s else: 362s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 362s 362s 362s 362s coupled_axes = list() 362s __pyallitems = {'_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement_increment'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 362s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 362s 362s 362s __pyallitems = {'_axis.rotation_axis', '_axis.vector[3]', '_axis.type', '_axis.key', '_axis.offset', '_axis.id', '_axis.vector_convention2', '_axis.offset[3]', '_axis.offset[2]', '_axis.depends_on', '_axis.vector', '_axis.system', '_axis.offset[1]', '_axis.offset_convention2', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.vector[2]', '_axis.equipment_component'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_axis.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 362s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 362s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _diffrn_scan.frame_id_start 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_scan.number_of_detectors 362s Target id: _full_frame.id 362s Target id: diffrn_scan_frame 362s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 362s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 362s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 362s 362s 362s 362s Target id: _axis.offset 362s Target id: _diffrn_detector.number_of_elements 362s Found explicit loop category alias: dd for diffrn_detector 362s Target id: _axis.vector_convention2 362s Target id: array_data 362s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 362s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_id'} 362s print('names in cat = %s' % repr(__pyallitems)) 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('names in cat -> %s' % repr(__pycitems)) 362s if len(__pycitems)==0: 362s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 362s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 362s print('After category creation, names in cat ->' + repr(__pycitems)) 362s 362s __loop_range2 = range(len(ciffile[__pycitems[0]])) 362s for __pi2 in __loop_range2: 362s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 362s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 362s 362s 362s 362s 362s Target id: _axis.vector[1] 362s Target id: _array_structure_list.id 362s Target id: _diffrn_detector_monolithic_element.key 362s Target id: _diffrn_scan.number_of_scanned_axes 362s Found explicit loop category alias: ds for diffrn_scan 362s Target id: _diffrn_data_frame.key 362s Found explicit loop category alias: ddf for diffrn_data_frame 362s Target id: _full_frame.frame_id 362s Target id: _scan_array_data.array_data 362s Found explicit loop category alias: sad for scan_array_data 362s Set sub_subject to diffrn_scan 362s Set sub_subject to diffrn_scan_frame 362s Set sub_subject to full_frame 362s Set sub_subject to array_data 362s Target id: _full_frame.scan_id 362s Target id: _diffrn_scan_simple_frames.id 362s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 362s Target id: _axis.vector 362s Target id: _diffrn_data_frame.detector_element_key 362s Target id: _diffrn_scan_frame.key 362s All recursive calls will set allow_defaults to False 362s Recursion watch: call stack: ['_detector_axis.id'] 362s Aliases for _detector_axis.id: [] 362s **Now constructing category detector_axis using DDLm attributes** 362s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 362s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 362s Aliases for _axis.key: [] 362s Executing function for _axis.key: 362s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 362s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 362s Function passed variables 'goniometer_phi' 'goniometer' 362s Can't import numerical python, this method may not work 362s Function passed variables 'source' 'source' 362s Can't import numerical python, this method may not work 362s Function passed variables 'gravity' 'gravity' 362s Can't import numerical python, this method may not work 362s Function passed variables 'detector_z' 'detector' 362s Can't import numerical python, this method may not work 362s Function passed variables 'detector_y' 'detector' 362s Can't import numerical python, this method may not work 362s Function passed variables 'detector_x' 'detector' 362s Can't import numerical python, this method may not work 362s Function passed variables 'detector_pitch' 'detector' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element_x' 'detector' 362s Can't import numerical python, this method may not work 362s Function passed variables 'element_y' 'detector' 362s Can't import numerical python, this method may not work 362s Adding _axis.key, found pre-existing names: ['_axis.vector[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[1]', '_axis.type', '_axis.id', '_axis.equipment', '_axis.offset[3]', '_axis.offset[2]'] 362s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 362s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 362s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 362s Source dataname set: {'offset_2', 'offset_convention2', 'type', 'vector_3', 'id', 'vector_1', 'rotation', 'rotation_axis', 'vector_2', 'offset_3', 'equipment_component', 'key', 'system', 'vector_convention2', 'equipment', 'offset', 'depends_on', 'offset_1', 'vector'} 362s Target dataname set: {'id', 'vector_convention2', 'offset', 'type', 'vector'} 362s Projecting through following datanames from axis to detector_axis{'vector_convention2', 'offset', 'type', 'vector'} 362s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 362s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 362s Aliases for _axis.vector_convention2: [] 362s Executing function for _axis.vector_convention2: 362s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 362s Aliases for _axis.vector: [] 362s Executing function for _axis.vector: 362s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 362s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 362s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 362s Function passed variables 1.0 0.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 0.0 1.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 -1.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 0.0 -1.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 1.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 1.0 0.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 1.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 1.0 0.0 0.0 362s Can't import numerical python, this method may not work 362s Function passed variables 0.0 1.0 0.0 362s Can't import numerical python, this method may not work 362s Adding _axis.vector, found pre-existing names: ['_axis.vector[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.key', '_axis.offset[1]', '_axis.vector[1]', '_axis.type', '_axis.id', '_axis.equipment', '_axis.offset[3]', '_axis.offset[2]'] 362s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 362s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 362s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 362s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 362s Function passed variables [1.0, 0.0, 0.0] 362s Can't import numerical python, this method may not work 362s =========================== short test summary info ============================ 362s FAILED TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness - ImportError:... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut - AttributeErro... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testBadBeginning - AttributeError: ... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame - AttributeError:... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testDupName - AttributeError: 'Scan... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyDict - AttributeError: 'Sc... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut - AttributeErr... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testFirstBlock - AttributeError: 'S... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testGetLoopData - AttributeError: '... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testItemChange - AttributeError: 'S... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut - AttributeErro... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut - AttributeError:... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut - AttributeErro... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testNumberInOut - AttributeError: '... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead - AttributeError... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol - AttributeError... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace - AttributeError... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter - AttributeError... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testStringInOut - AttributeError: '... 362s FAILED TestPyCIFRW.py::FileWriteTestCase::testWrongLoop - AttributeError: 'Sc... 362s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray - ImportError: Err... 362s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop - ImportError: Erro... 362s FAILED TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion - AssertionErr... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias - NameError: name 'd... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod - NameError: name ... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testCellVolume - NameError: name 'dre... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testDensity - UnboundLocalError: cann... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testEigenSystem - ValueError: No key ... 362s FAILED TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias - NameError: name '... 362s FAILED TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter - NameError: n... 362s FAILED TestPyCIFRW.py::DicStructureTestCase::testMultiPullback - NameError: n... 362s FAILED TestPyCIFRW.py::DicStructureTestCase::testPullBack - NameError: name '... 362s FAILED TestPyCIFRW.py::DicStructureTestCase::testTextFilter - NameError: name... 362s ======= 33 failed, 146 passed, 1 skipped, 2 xfailed in 128.20s (0:02:08) ======= 362s ============================= test session starts ============================== 362s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 362s cachedir: .pytest_cache 362s rootdir: /tmp/autopkgtest.Epj61O/autopkgtest_tmp/build 362s plugins: typeguard-4.4.1 362s collecting ... collected 182 items 362s 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 362s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 362s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 362s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 362s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 362s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 362s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 362s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 362s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 362s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 362s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 362s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 362s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 362s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 362s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 362s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 362s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 362s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 362s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 362s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 362s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 362s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 362s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 362s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 362s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 362s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 362s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 362s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 362s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 362s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 362s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 362s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 362s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 362s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 362s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 362s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 362s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 362s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 362s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 362s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 362s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 362s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 362s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 362s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 362s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 362s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 362s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 363s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 363s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 363s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 363s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 363s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 363s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 363s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 363s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 363s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 363s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 363s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 363s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 363s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 363s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 363s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 363s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 363s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 363s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 363s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 363s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 363s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 363s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 363s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 363s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 363s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 363s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 363s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 363s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 363s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 363s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 363s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 363s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 363s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 363s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 363s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 363s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 363s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 363s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 363s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 363s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 363s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 368s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 376s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 381s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 382s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 382s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 382s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 382s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 382s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 382s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 383s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 383s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 383s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 383s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 383s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 383s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 384s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 384s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 384s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 384s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 384s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 385s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 385s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 385s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 385s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 385s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 385s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 385s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 385s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 386s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 387s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 387s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 388s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 389s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 389s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 390s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 391s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 391s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 392s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 393s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 393s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 394s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 394s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 395s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 395s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 398s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 403s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 406s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 409s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 412s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 416s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 420s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 423s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 427s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 430s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 433s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 436s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 439s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 439s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 442s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 445s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 448s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 452s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 455s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 458s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 461s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 465s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 469s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 472s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 477s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 480s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 483s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 486s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 490s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 490s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 490s 490s =============================== warnings summary =============================== 490s TestPyCIFRW.py: 18 warnings 490s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 490s 490s TestPyCIFRW.py: 10196 warnings 490s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 490s return numpy.matrix(input_arg),True 490s 490s TestPyCIFRW.py: 4975 warnings 490s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:70: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 490s return matrix(data, dtype=dtype, copy=False) 490s 490s TestPyCIFRW.py: 20 warnings 490s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 490s 490s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 490s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 127.88s (0:02:07) ===== 490s pybuild-autopkgtest: error: pybuild --autopkgtest --test-pytest -i python{version} -p "3.13 3.12" returned exit code 13 490s make: *** [/tmp/sBtT1l4DVF/run:4: pybuild-autopkgtest] Error 25 490s pybuild-autopkgtest: error: /tmp/sBtT1l4DVF/run pybuild-autopkgtest returned exit code 2 491s autopkgtest [09:36:16]: test pybuild-autopkgtest: -----------------------] 491s autopkgtest [09:36:16]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 491s pybuild-autopkgtest FAIL non-zero exit status 25 491s autopkgtest [09:36:16]: @@@@@@@@@@@@@@@@@@@@ summary 491s command1 PASS 491s pybuild-autopkgtest FAIL non-zero exit status 25 500s virt: nova [W] Skipping flock for amd64 500s virt: Creating nova instance adt-plucky-amd64-pycifrw-20241113-092805-juju-7f2275-prod-proposed-migration-environment-2-10558306-d01d-4fe9-9a26-99a9f5eb589c from image adt/ubuntu-plucky-amd64-server-20241113.img (UUID 76b850f9-98f4-4b79-af06-fa11000b95b2)...